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Chemical ID: 6834535
Chemical ID:
6834535
Name [?]:
4-(4-methyl-2,3,5,6-tetrahydropyrazin-1-yl)-2-phenyl-quinazoline
SMILES [?]:
C[NH+]1CCN(CC1)c2c3ccccc3nc(n2)c4ccccc4
InChi [?]:
InChI=1/C19H20N4/c1-22-11-13-23(14-12-22)19-16-9-5-6-10-17(16)20-18(21-19)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,21,20,22,11,12,19,23,10,13,3,7,4,6,18,9,14,16,8,15,17,2,5/E:(3,4)(7,8)(11,12)(13,14)/rA:23nCN+CCNCCCCCCCCCNCNCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;s9;d10;s11;d12;d9s13;s14;d15;d8s16;s16;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21N4+ |
All Atoms: | 44 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -19.7659 |
Area: | 497.095 |
Solvation: | -32.1932 |
Coulombic: | 8.4378 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 305.397 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.69 |
LogP (Chemaxon): | 4.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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