N-[5-(6-methoxypyridin-3-yl)-6-methylpyridin-2-yl]propanamide

• ChemBase编号: 719933
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: n1c(c(ccc1NC(=O)CC)c1cnc(cc1)OC)C
• Canonical SMILES: CCC(=O)Nc1ccc(c(n1)C)c1ccc(nc1)OC
• InChI: InChI=1S/C15H17N3O2/c1-4-14(19)18-13-7-6-12(10(2)17-13)11-5-8-15(20-3)16-9-11/h5-9H,4H2,1-3H3,(H,17,18,19)
• InChIKey: ZBBBAJLFQCHTQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.110574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2564812
• LogD (pH = 7.4): 2.2855933
• Log P: 2.2859864
• 摩尔折射率: 78.052 cm^3
• 极化性: 30.489779 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: 2.92
• LOG S: -3.67
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4