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

• ChemBase编号: 388361
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)NCCc2ccncc2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C24H29N5O2/c1-3-31-20-4-5-22-21(16-20)17(2)27-24(28-22)29-14-9-19(10-15-29)23(30)26-13-8-18-6-11-25-12-7-18/h4-7,11-12,16,19H,3,8-10,13-15H2,1-2H3,(H,26,30)
• InChIKey: YZXGVPLXURQAOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.25927
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6644275
• LogD (pH = 7.4): 2.825344
• Log P: 2.8277054
• 摩尔折射率: 121.2899 cm^3
• 极化性: 47.21462 Å^3
• 极化表面积: 80.24 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: 2.79
• LOG S: -6.73
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5