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

• ChemBase编号: 725587
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: [nH]1c(nnc1N)CC(=O)NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C
• Canonical SMILES: O=C(Cc1nnc([nH]1)N)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H27N7O/c1-17(2,3)15-20-9-10-11(7-18(4,5)8-12(10)22-15)21-14(26)6-13-23-16(19)25-24-13/h9,11H,6-8H2,1-5H3,(H,21,26)(H3,19,23,24,25)
• InChIKey: RKUWSKQQGJHPJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.509481
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.7394298
• LogD (pH = 7.4): 1.7386705
• Log P: 1.7415859
• 摩尔折射率: 101.2918 cm^3
• 极化性: 37.649326 Å^3
• 极化表面积: 122.47 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: 3
• Log P: 1.55
• LOG S: -3.13
• 极化表面积: 122.47 Å^2
• 可自由旋转的化学键: 4