N-[6-methyl-5-(pyridin-4-yl)pyridin-2-yl]propanamide

• ChemBase编号: 779069
• 分子式: C14H15N3O
• 平均质量: 241.2884
• 单一同位素质量: 241.12151212
• SMILES: n1c(c(ccc1NC(=O)CC)c1ccncc1)C
• Canonical SMILES: CCC(=O)Nc1ccc(c(n1)C)c1ccncc1
• InChI: InChI=1S/C14H15N3O/c1-3-14(18)17-13-5-4-12(10(2)16-13)11-6-8-15-9-7-11/h4-9H,3H2,1-2H3,(H,16,17,18)
• InChIKey: XSMAQRMNDIVKQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6-methyl-5-(pyridin-4-yl)pyridin-2-yl]propanamide
• IUPAC传统名: N-[6-methyl-5-(pyridin-4-yl)pyridin-2-yl]propanamide
• 别名: N-(2-methyl-3,4'-bipyridin-6-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.124111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7448385
• LogD (pH = 7.4): 1.8477088
• Log P: 1.8492002
• 摩尔折射率: 71.2753 cm^3
• 极化性: 27.984642 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.48
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3