N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1H-1,3-benzodiazole-2-carboxamide

• ChemBase编号: 632072
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C
• Canonical SMILES: O=C(c1nc2c([nH]1)cccc2)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C22H27N5O/c1-21(2,3)20-23-12-13-16(10-22(4,5)11-17(13)27-20)26-19(28)18-24-14-8-6-7-9-15(14)25-18/h6-9,12,16H,10-11H2,1-5H3,(H,24,25)(H,26,28)
• InChIKey: AWBZRJBRQXUGHT-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)-1H-1,3-benzodiazole-2-carboxamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-1H-1,3-benzodiazole-2-carboxamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1H-benzimidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.816314
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3213086
• LogD (pH = 7.4): 4.308076
• Log P: 4.3220835
• 摩尔折射率: 108.8062 cm^3
• 极化性: 42.82689 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.8
• LOG S: -5.2
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3