N-cyclopropyl-2-(2-methoxypyridin-3-yl)pyridine-4-carboxamide

• ChemBase编号: 510275
• 分子式: C15H15N3O2
• 平均质量: 269.2985
• 单一同位素质量: 269.11642674
• SMILES: c1(c2cc(C(=O)NC3CC3)ccn2)c(nccc1)OC
• Canonical SMILES: COc1ncccc1c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C15H15N3O2/c1-20-15-12(3-2-7-17-15)13-9-10(6-8-16-13)14(19)18-11-4-5-11/h2-3,6-9,11H,4-5H2,1H3,(H,18,19)
• InChIKey: LWXYBRWMNISFII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(2-methoxypyridin-3-yl)pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-(2-methoxypyridin-3-yl)pyridine-4-carboxamide
• 别名: N-cyclopropyl-2'-methoxy-2,3'-bipyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.454318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5473058
• LogD (pH = 7.4): 1.5476395
• Log P: 1.5476438
• 摩尔折射率: 74.4714 cm^3
• 极化性: 29.63712 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: 0.92
• LOG S: -1.95
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4