2,6-dimethyl-N-(2-methylpropyl)-N-(pyridin-4-ylmethyl)pyridine-4-carboxamide

• ChemBase编号: 495142
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: C(=O)(N(Cc1ccncc1)CC(C)C)c1cc(nc(c1)C)C
• Canonical SMILES: CC(CN(C(=O)c1cc(C)nc(c1)C)Cc1ccncc1)C
• InChI: InChI=1S/C18H23N3O/c1-13(2)11-21(12-16-5-7-19-8-6-16)18(22)17-9-14(3)20-15(4)10-17/h5-10,13H,11-12H2,1-4H3
• InChIKey: CFOBCOBFKRPGHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-(2-methylpropyl)-N-(pyridin-4-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-(2-methylpropyl)-N-(pyridin-4-ylmethyl)pyridine-4-carboxamide
• 别名: N-isobutyl-2,6-dimethyl-N-(pyridin-4-ylmethyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.886092
• LogD (pH = 7.4): 2.0648077
• Log P: 2.06741
• 摩尔折射率: 88.1558 cm^3
• 极化性: 33.693512 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -1.6
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5