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

• ChemBase编号: 572671
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C1(C(=O)NCCc2nc3c(c(n2)C)CCCC3)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H26N4O2/c1-3-22-11-13(10-17(22)23)18(24)19-9-8-16-20-12(2)14-6-4-5-7-15(14)21-16/h13H,3-11H2,1-2H3,(H,19,24)
• InChIKey: BEIZLIDUUITKMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-ethyl-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: 15.402534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83177495
• LogD (pH = 7.4): 0.8321134
• Log P: 0.8321177
• 摩尔折射率: 91.8449 cm^3
• 极化性: 35.06491 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: 0.89
• LOG S: -2.37
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5