3-hydroxy-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyridine-2-carboxamide

• ChemBase编号: 789522
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: C(=O)(c1ncccc1O)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1ncccc1O)C)C
• InChI: InChI=1S/C16H19N3O2/c1-11-6-8-17-13(9-11)10-12(2)19(3)16(21)15-14(20)5-4-7-18-15/h4-9,12,20H,10H2,1-3H3
• InChIKey: JBEHKPKWIMFQQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyridine-2-carboxamide
• IUPAC传统名: 3-hydroxy-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyridine-2-carboxamide
• 别名: 3-hydroxy-N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5295615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3374963
• LogD (pH = 7.4): 2.2992604
• Log P: 2.5411325
• 摩尔折射率: 80.4747 cm^3
• 极化性: 30.701624 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.08
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4