N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 791470
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc2c(c(n1)C)CCCC2)C(C)C
• Canonical SMILES: O=C(C1CN(C(=O)C1)C(C)C)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H28N4O2/c1-12(2)23-11-14(10-18(23)24)19(25)20-9-8-17-21-13(3)15-6-4-5-7-16(15)22-17/h12,14H,4-11H2,1-3H3,(H,20,25)
• InChIKey: BURDOLQPIHIQTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-isopropyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-isopropyl-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.455569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2422694
• LogD (pH = 7.4): 1.2426078
• Log P: 1.2426122
• 摩尔折射率: 96.2637 cm^3
• 极化性: 36.901665 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: 1.24
• LOG S: -2.77
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5