N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]acetamide

• ChemBase编号: 713292
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(c(CNC(=O)C)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CC(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C16H20N4O/c1-13(21)19-12-14-6-5-10-18-16(14)20(2)11-8-15-7-3-4-9-17-15/h3-7,9-10H,8,11-12H2,1-2H3,(H,19,21)
• InChIKey: WMIYTDVFWMRRAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]acetamide
• 别名: N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.283039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26307368
• LogD (pH = 7.4): 1.1975636
• Log P: 1.2279751
• 摩尔折射率: 83.1933 cm^3
• 极化性: 31.440115 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.81
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6