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

• ChemBase编号: 421054
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CC(C(=O)NCCCc2cnccc2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)NCCCc1cccnc1
• InChI: InChI=1S/C25H31N5O2/c1-3-32-21-10-11-23-22(15-21)18(2)28-25(29-23)30-14-6-9-20(17-30)24(31)27-13-5-8-19-7-4-12-26-16-19/h4,7,10-12,15-16,20H,3,5-6,8-9,13-14,17H2,1-2H3,(H,27,31)
• InChIKey: ZTYGWTKHVBYVNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.323934
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2894874
• LogD (pH = 7.4): 3.4262357
• Log P: 3.4281814
• 摩尔折射率: 125.7369 cm^3
• 极化性: 49.05844 Å^3
• 极化表面积: 80.24 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: 4.05
• LOG S: -7.13
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6