ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6038804

Chemical ID:

6038804

Name [?]:

N-benzyl-N-[2-(isobutylcarbamoyl)ethyl]pyrazine-2-carboxamide

SMILES [?]:

CC(C)CNC(=O)CCN(Cc1ccccc1)C(=O)c2cnccn2

InChi [?]:

InChI=1/C19H24N4O2/c1-15(2)12-22-18(24)8-11-23(14-16-6-4-3-5-7-16)19(25)17-13-20-9-10-21-17/h3-7,9-10,13,15H,8,11-12,14H2,1-2H3,(H,22,24)

InChi Info:

AuxInfo=1/1/N:1,3,15,14,16,13,17,8,23,24,9,4,21,11,2,12,20,6,18,22,25,5,10,7,19/E:(1,2)(4,5)(6,7)/rA:25nCCCCNCOCCNCCCCCCCCOCCNCCN/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s10;d18;s18;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₄N₄O₂
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9971
Area:	570.067
Solvation:	-3.25462
Coulombic:	-50.071

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	340.42
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	1.76
LogP (Chemaxon):	1.06

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value