2-[({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)amino]pyridine-4-carboxamide

• ChemBase编号: 625282
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(c(CNc2nccc(C(=O)N)c2)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNc1nccc(c1)C(=O)N
• InChI: InChI=1S/C18H17N5O2/c1-12-4-5-15(11-22-12)25-18-14(3-2-7-21-18)10-23-16-9-13(17(19)24)6-8-20-16/h2-9,11H,10H2,1H3,(H2,19,24)(H,20,23)
• InChIKey: JSZHYPOTZXAQKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)amino]pyridine-4-carboxamide
• IUPAC传统名: 2-[({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)amino]pyridine-4-carboxamide
• 别名: 2-[({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)amino]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.872166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.96156895
• LogD (pH = 7.4): 1.1853737
• Log P: 1.1886925
• 摩尔折射率: 94.9314 cm^3
• 极化性: 35.1435 Å^3
• 极化表面积: 103.02 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: 1.52
• LOG S: -2.94
• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 6