1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 611520
• 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)N(Cc2ncccc2)C)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C24H29N5O2/c1-4-31-20-10-11-22-21(14-20)17(2)26-24(27-22)29-13-7-8-18(15-29)23(30)28(3)16-19-9-5-6-12-25-19/h5-6,9-12,14,18H,4,7-8,13,15-16H2,1-3H3
• InChIKey: JTTDRRVJLUJGOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.936162
• LogD (pH = 7.4): 2.999257
• Log P: 3.0000994
• 摩尔折射率: 120.7554 cm^3
• 极化性: 47.213684 Å^3
• 极化表面积: 71.45 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: 0
• Log P: 3.68
• LOG S: -5.14
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4