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

• ChemBase编号: 688452
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc2c(c(n1)C)CCCC2)C1CC1
• Canonical SMILES: O=C(C1CN(C(=O)C1)C1CC1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H26N4O2/c1-12-15-4-2-3-5-16(15)22-17(21-12)8-9-20-19(25)13-10-18(24)23(11-13)14-6-7-14/h13-14H,2-11H2,1H3,(H,20,25)
• InChIKey: ZHMNHDVPADPOQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-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: 15.364269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9177748
• LogD (pH = 7.4): 0.91811323
• Log P: 0.9181175
• 摩尔折射率: 94.3075 cm^3
• 极化性: 36.180294 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: 0.73
• LOG S: -2.32
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5