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

• ChemBase编号: 528906
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-4-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.444201
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4134865
• LogD (pH = 7.4): 2.416786
• Log P: 2.4207094
• 摩尔折射率: 115.7152 cm^3
• 极化性: 38.54975 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.92
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4