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

• ChemBase编号: 320454
• 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)N1CC(C(=O)NCc2ncccc2C)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)NCc1ncccc1C
• InChI: InChI=1S/C24H29N5O2/c1-4-31-19-9-10-21-20(13-19)17(3)27-24(28-21)29-12-6-8-18(15-29)23(30)26-14-22-16(2)7-5-11-25-22/h5,7,9-11,13,18H,4,6,8,12,14-15H2,1-3H3,(H,26,30)
• InChIKey: CINPZZIHIYQNDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.970599
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.185657
• LogD (pH = 7.4): 3.2884462
• Log P: 3.2898448
• 摩尔折射率: 120.8999 cm^3
• 极化性: 47.13643 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -6.35
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 4