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Chemical ID: 6834536
Chemical ID:
6834536
Name [?]:
4-(4-ethyl-2,3,5,6-tetrahydropyrazin-1-yl)-2-phenyl-quinazoline
SMILES [?]:
CC[NH+]1CCN(CC1)c2c3ccccc3nc(n2)c4ccccc4
InChi [?]:
InChI=1/C20H22N4/c1-2-23-12-14-24(15-13-23)20-17-10-6-7-11-18(17)21-19(22-20)16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,2,22,21,23,12,13,20,24,11,14,4,8,5,7,19,10,15,17,9,16,18,3,6/E:(4,5)(8,9)(12,13)(14,15)/rA:24nCCN+CCNCCCCCCCCCNCNCCCCCC/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;s9;s10;d11;s12;d13;d10s14;s15;d16;d9s17;s17;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23N4+ |
All Atoms: | 47 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -18.261 |
Area: | 517.411 |
Solvation: | -31.1963 |
Coulombic: | 7.8188 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 319.424 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.12 |
LogP (Chemaxon): | 4.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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