1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 573613
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)NCCCN2C(=O)CCC2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C24H33N5O3/c1-3-32-19-7-8-21-20(16-19)17(2)26-24(27-21)29-14-9-18(10-15-29)23(31)25-11-5-13-28-12-4-6-22(28)30/h7-8,16,18H,3-6,9-15H2,1-2H3,(H,25,31)
• InChIKey: CMBJVAVNIUVRKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.470139
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5177622
• LogD (pH = 7.4): 1.5641199
• Log P: 1.564745
• 摩尔折射率: 124.1302 cm^3
• 极化性: 48.205696 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -5.46
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6