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

• ChemBase编号: 421038
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CC(C(=O)NCCOc2cnccc2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)NCCOc1cccnc1
• InChI: InChI=1S/C24H29N5O3/c1-3-31-19-8-9-22-21(14-19)17(2)27-24(28-22)29-12-5-6-18(16-29)23(30)26-11-13-32-20-7-4-10-25-15-20/h4,7-10,14-15,18H,3,5-6,11-13,16H2,1-2H3,(H,26,30)
• InChIKey: AXMBLVBZSMPAJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.034993
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4990075
• LogD (pH = 7.4): 2.6129498
• Log P: 2.614528
• 摩尔折射率: 122.3205 cm^3
• 极化性: 47.89009 Å^3
• 极化表面积: 89.47 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: 6
• 质子供体: 1
• Log P: 4.3
• LOG S: -6.33
• 极化表面积: 89.47 Å^2
• 可自由旋转的化学键: 6