N-(butan-2-yl)-5-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 725891
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: C(=O)(c1cc(cnc1)C)N(Cc1cnccc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)c1cncc(c1)C)Cc1cccnc1)C
• InChI: InChI=1S/C17H21N3O/c1-4-14(3)20(12-15-6-5-7-18-10-15)17(21)16-8-13(2)9-19-11-16/h5-11,14H,4,12H2,1-3H3
• InChIKey: CNZSFIXRCULWBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-5-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 5-methyl-N-(pyridin-3-ylmethyl)-N-(sec-butyl)pyridine-3-carboxamide
• 别名: N-(sec-butyl)-5-methyl-N-(pyridin-3-ylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2826767
• LogD (pH = 7.4): 2.3684943
• Log P: 2.3696933
• 摩尔折射率: 83.9612 cm^3
• 极化性: 31.92805 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: 2.06
• LOG S: -1.73
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5