N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-(1H-1,2,3,4-tetrazol-5-yl)acetamide

• ChemBase编号: 458968
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)Cc1nnn[nH]1)(C)C
• Canonical SMILES: O=C(Cc1nnn[nH]1)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C17H25N7O/c1-16(2,3)15-18-9-10-11(7-17(4,5)8-12(10)20-15)19-14(25)6-13-21-23-24-22-13/h9,11H,6-8H2,1-5H3,(H,19,25)(H,21,22,23,24)
• InChIKey: IRPQMVAMYDLTHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-(1H-1,2,3,4-tetrazol-5-yl)acetamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-2-(1H-1,2,3,4-tetrazol-5-yl)acetamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-(1H-tetrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 3.2517908
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.905877
• LogD (pH = 7.4): 0.83013165
• Log P: 2.1169586
• 摩尔折射率: 96.2077 cm^3
• 极化性: 35.651623 Å^3
• 极化表面积: 109.34 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: 6
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.1
• 极化表面积: 109.34 Å^2
• 可自由旋转的化学键: 4