2-[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)amino]-N-methylpyridine-3-carboxamide

• ChemBase编号: 602392
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1Nc1c(C(=O)NC)cccn1)(C)C
• Canonical SMILES: CNC(=O)c1cccnc1NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C21H29N5O/c1-20(2,3)19-24-12-14-15(10-21(4,5)11-16(14)26-19)25-17-13(18(27)22-6)8-7-9-23-17/h7-9,12,15H,10-11H2,1-6H3,(H,22,27)(H,23,25)
• InChIKey: RPRXKWKODMCIRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)amino]-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)amino]-N-methylpyridine-3-carboxamide
• 别名: 2-[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)amino]-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.134704
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0163274
• LogD (pH = 7.4): 4.197524
• Log P: 4.2004313
• 摩尔折射率: 108.7689 cm^3
• 极化性: 40.57677 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 4.17
• LOG S: -5.44
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4