N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 386330
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(c(CNC(=O)c2cc(ncc2)NC)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)NCc1cccnc1Oc1ccccc1OC
• InChI: InChI=1S/C20H20N4O3/c1-21-18-12-14(9-11-22-18)19(25)24-13-15-6-5-10-23-20(15)27-17-8-4-3-7-16(17)26-2/h3-12H,13H2,1-2H3,(H,21,22)(H,24,25)
• InChIKey: UPVNIPQDKPJECU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-(methylamino)pyridine-4-carboxamide
• 别名: N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.168974
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2453234
• LogD (pH = 7.4): 2.3396432
• Log P: 2.3409996
• 摩尔折射率: 103.8567 cm^3
• 极化性: 38.63345 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.89
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 5