N-[2-(2-methoxypyridin-3-yl)pyridin-3-yl]-2-methylpropanamide

• ChemBase编号: 619912
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(c2c(NC(=O)C(C)C)cccn2)c(nccc1)OC
• Canonical SMILES: COc1ncccc1c1ncccc1NC(=O)C(C)C
• InChI: InChI=1S/C15H17N3O2/c1-10(2)14(19)18-12-7-5-8-16-13(12)11-6-4-9-17-15(11)20-3/h4-10H,1-3H3,(H,18,19)
• InChIKey: ROIAFCYPKXBOTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxypyridin-3-yl)pyridin-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[2-(2-methoxypyridin-3-yl)pyridin-3-yl]-2-methylpropanamide
• 别名: N-(2'-methoxy-2,3'-bipyridin-3-yl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.193877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4878297
• LogD (pH = 7.4): 2.488974
• Log P: 2.4889953
• 摩尔折射率: 77.3495 cm^3
• 极化性: 30.57755 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.27
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4