N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 835529
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)CCN1C(=O)CCC1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C)CCN1CCCC1=O
• InChI: InChI=1S/C21H32N4O2/c1-20(2,3)19-22-13-14-15(11-21(4,5)12-16(14)24-19)23-17(26)8-10-25-9-6-7-18(25)27/h13,15H,6-12H2,1-5H3,(H,23,26)
• InChIKey: GFIBYYBTGKEAKR-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)-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)-3-(2-oxo-1-pyrrolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.302883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4464424
• LogD (pH = 7.4): 2.4468472
• Log P: 2.4468524
• 摩尔折射率: 105.0429 cm^3
• 极化性: 40.650967 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 2.42
• LOG S: -4.0
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5