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

• ChemBase编号: 477159
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1Nc1ncc(C(=O)NCC)cc1)(C)C
• Canonical SMILES: CCNC(=O)c1ccc(nc1)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C22H31N5O/c1-7-23-19(28)14-8-9-18(24-12-14)26-16-10-22(5,6)11-17-15(16)13-25-20(27-17)21(2,3)4/h8-9,12-13,16H,7,10-11H2,1-6H3,(H,23,28)(H,24,26)
• InChIKey: AIUQFBHJEJDAPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.632404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.785824
• LogD (pH = 7.4): 3.898562
• Log P: 3.9002156
• 摩尔折射率: 113.5175 cm^3
• 极化性: 42.416073 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 4.02
• LOG S: -5.42
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5