N-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl}-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 679938
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: c1(C(=O)NC2c3c(nc(nc3)N(Cc3ccccc3)C)CC(C2)(C)C)ncn[nH]1
• Canonical SMILES: CN(c1ncc2c(n1)CC(CC2NC(=O)c1ncn[nH]1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C21H25N7O/c1-21(2)9-16(25-19(29)18-23-13-24-27-18)15-11-22-20(26-17(15)10-21)28(3)12-14-7-5-4-6-8-14/h4-8,11,13,16H,9-10,12H2,1-3H3,(H,25,29)(H,23,24,27)
• InChIKey: AUKOYJRBXWKTPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl}-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-{2-[benzyl(methyl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl}-2H-1,2,4-triazole-3-carboxamide
• 别名: N-{2-[benzyl(methyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl}-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.187742
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7206016
• LogD (pH = 7.4): 1.711605
• Log P: 2.8048122
• 摩尔折射率: 113.4176 cm^3
• 极化性: 41.568687 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.75
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 5