N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-4-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 528906
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c1(nc2c(C(NC(=O)c3ccc(c4nc[nH]n4)cc3)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cn1)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C19H21N7O/c1-26(2)19-20-10-14-15(4-3-5-16(14)24-19)23-18(27)13-8-6-12(7-9-13)17-21-11-22-25-17/h6-11,15H,3-5H2,1-2H3,(H,23,27)(H,21,22,25)
• InChIKey: WAGDBLFBTTZUGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-4-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.444201
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4134865
• LogD (pH = 7.4): 2.416786
• Log P: 2.4207094
• Molar Refractivity: 115.7152 cm^3
• Polarizability: 38.54975 Å^3
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.43
• LOG S: -3.92
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 4