1-(6-ethoxy-4-methylquinazolin-2-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 631365
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CC(C(=O)NCc2ccc(N3C(=O)CCC3)cc2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C28H33N5O3/c1-3-36-23-12-13-25-24(16-23)19(2)30-28(31-25)32-14-4-6-21(18-32)27(35)29-17-20-8-10-22(11-9-20)33-15-5-7-26(33)34/h8-13,16,21H,3-7,14-15,17-18H2,1-2H3,(H,29,35)
• InChIKey: OJXYNGOXJYKRQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.198154
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1951652
• LogD (pH = 7.4): 3.2407887
• Log P: 3.2414033
• 摩尔折射率: 139.412 cm^3
• 极化性: 54.09923 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.95
• LOG S: -7.65
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5