6-[(1H-imidazol-2-ylmethyl)(methyl)amino]-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 749416
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(N(Cc2ncc[nH]2)C)cc1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C19H28N6O/c1-24-12-4-3-5-16(24)8-9-22-19(26)15-6-7-18(23-13-15)25(2)14-17-20-10-11-21-17/h6-7,10-11,13,16H,3-5,8-9,12,14H2,1-2H3,(H,20,21)(H,22,26)
• InChIKey: NDBVIWIZDRGQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1H-imidazol-2-ylmethyl)(methyl)amino]-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(1H-imidazol-2-ylmethyl)(methyl)amino]-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-[(1H-imidazol-2-ylmethyl)(methyl)amino]-N-[2-(1-methylpiperidin-2-yl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 12.60427
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.790152
• LogD (pH = 7.4): -0.62047017
• Log P: 1.2002982
• 摩尔折射率: 104.2094 cm^3
• 极化性: 39.024048 Å^3
• 极化表面积: 77.15 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: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.05
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 7