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Chemical ID: 6038207
Chemical ID:
6038207
Name [?]:
N-benzyl-5-methyl-N-[2-(2-pyrrolidin-1-ylethylcarbamoyl)ethyl]pyrazine-2-carboxamide
SMILES [?]:
Cc1cnc(cn1)C(=O)N(CCC(=O)NCCN2CCCC2)Cc3ccccc3
InChi [?]:
InChI=1/C22H29N5O2/c1-18-15-25-20(16-24-18)22(29)27(17-19-7-3-2-4-8-19)13-9-21(28)23-10-14-26-11-5-6-12-26/h2-4,7-8,15-16H,5-6,9-14,17H2,1H3,(H,23,28)
InChi Info:
AuxInfo=1/1/N:1,27,26,28,20,21,25,29,12,16,19,22,11,17,3,6,23,2,24,5,13,8,15,7,4,18,10,14,9/E:(3,4)(5,6)(7,8)(11,12)/rA:29nCCCNCCNCONCCCONCCNCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;d13;s13;s15;s16;s17;s18;s19;s20;s18s21;s10;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H29N5O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3509 |
Area: | 644.679 |
Solvation: | -3.76605 |
Coulombic: | -54.1727 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 395.498 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.35 |
LogP (Chemaxon): | 0.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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