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

• ChemBase编号: 855107
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(C(=O)NCc2c(Oc3cnc(cc3)C)nccc2)c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C19H18N4O3/c1-13-7-8-15(12-22-13)26-18-14(5-3-9-20-18)11-23-17(24)16-6-4-10-21-19(16)25-2/h3-10,12H,11H2,1-2H3,(H,23,24)
• InChIKey: NYWFIWVSMKYEMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyridine-3-carboxamide
• 别名: 2-methoxy-N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 12.949216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6448687
• LogD (pH = 7.4): 1.7798672
• Log P: 1.7819191
• 摩尔折射率: 96.0975 cm^3
• 极化性: 36.53253 Å^3
• 极化表面积: 86.23 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: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -5.08
• 极化表面积: 86.23 Å^2
• 可自由旋转的化学键: 5