N-(2-hydroxyethyl)-4-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl](methyl)amino}pyridine-2-carboxamide

• ChemBase编号: 729480
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(ncc(c1OC)C)CN(c1cc(C(=O)NCCO)ncc1)C)C
• Canonical SMILES: OCCNC(=O)c1nccc(c1)N(Cc1ncc(c(c1C)OC)C)C
• InChI: InChI=1S/C18H24N4O3/c1-12-10-21-16(13(2)17(12)25-4)11-22(3)14-5-6-19-15(9-14)18(24)20-7-8-23/h5-6,9-10,23H,7-8,11H2,1-4H3,(H,20,24)
• InChIKey: DTICGFCTSKHYCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-4-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl](methyl)amino}pyridine-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-4-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl](methyl)amino}pyridine-2-carboxamide
• 别名: N-(2-hydroxyethyl)-4-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl](methyl)amino]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.514039
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.077274665
• LogD (pH = 7.4): 1.0330626
• Log P: 1.091126
• 摩尔折射率: 96.7042 cm^3
• 极化性: 36.151527 Å^3
• 极化表面积: 87.58 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: 1.6
• LOG S: -3.08
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7