N-(2-hydroxyethyl)-4-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}pyridine-2-carboxamide

• ChemBase编号: 627334
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c(nc(cc1C)C)OC)CNc1cc(C(=O)NCCO)ncc1
• Canonical SMILES: OCCNC(=O)c1nccc(c1)NCc1c(C)cc(nc1OC)C
• InChI: InChI=1S/C17H22N4O3/c1-11-8-12(2)21-17(24-3)14(11)10-20-13-4-5-18-15(9-13)16(23)19-6-7-22/h4-5,8-9,22H,6-7,10H2,1-3H3,(H,18,20)(H,19,23)
• InChIKey: HPDNFQZMFREBER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-4-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}pyridine-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-4-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}pyridine-2-carboxamide
• 别名: N-(2-hydroxyethyl)-4-{[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]amino}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.528426
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.4847004
• LogD (pH = 7.4): 0.5854032
• Log P: 0.5867947
• 摩尔折射率: 92.8554 cm^3
• 极化性: 34.31905 Å^3
• 极化表面积: 96.37 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: 3
• Log P: 1.56
• LOG S: -2.94
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 7