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

• ChemBase编号: 450384
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(c(CNC(=O)c2cc(ncc2)N)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1ccnc(c1)N
• InChI: InChI=1S/C19H18N4O3/c1-25-15-6-2-3-7-16(15)26-19-14(5-4-9-22-19)12-23-18(24)13-8-10-21-17(20)11-13/h2-11H,12H2,1H3,(H2,20,21)(H,23,24)
• InChIKey: GXZKOQDMGGISBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.909267
• LogD (pH = 7.4): 2.0373693
• Log P: 2.0392954
• 摩尔折射率: 98.3633 cm^3
• 极化性: 36.79546 Å^3
• 极化表面积: 99.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -4.23
• 极化表面积: 99.36 Å^2
• 可自由旋转的化学键: 5