N-methyl-2-(methylamino)-N-[1-(pyridin-3-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 727495
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: C(=O)(c1c(nccc1)NC)N(C(c1cnccc1)CC)C
• Canonical SMILES: CCC(N(C(=O)c1cccnc1NC)C)c1cccnc1
• InChI: InChI=1S/C16H20N4O/c1-4-14(12-7-5-9-18-11-12)20(3)16(21)13-8-6-10-19-15(13)17-2/h5-11,14H,4H2,1-3H3,(H,17,19)
• InChIKey: SHNOMOHJYVNFPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylamino)-N-[1-(pyridin-3-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-2-(methylamino)-N-[1-(pyridin-3-yl)propyl]pyridine-3-carboxamide
• 别名: N-methyl-2-(methylamino)-N-(1-pyridin-3-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 19.857267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9316727
• LogD (pH = 7.4): 2.2121525
• Log P: 2.2166996
• 摩尔折射率: 84.6787 cm^3
• 极化性: 31.301676 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -1.59
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5