N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-methyl-2-(pyrrolidin-1-yl)propanamide

• ChemBase编号: 839494
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)C(N1CCCC1)(C)C)(C)C
• Canonical SMILES: O=C(C(N1CCCC1)(C)C)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C22H36N4O/c1-20(2,3)18-23-14-15-16(24-18)12-21(4,5)13-17(15)25-19(27)22(6,7)26-10-8-9-11-26/h14,17H,8-13H2,1-7H3,(H,25,27)
• InChIKey: OSGSKBTVPWLRLQ-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-methyl-2-(pyrrolidin-1-yl)propanamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-2-methyl-2-(pyrrolidin-1-yl)propanamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-methyl-2-pyrrolidin-1-ylpropanamide

理论计算性质

JChem

• Acid pKa: 13.791596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3545353
• LogD (pH = 7.4): 3.1406207
• Log P: 3.9304562
• 摩尔折射率: 109.9252 cm^3
• 极化性: 42.80587 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 3.67
• LOG S: -5.05
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4