N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(methylamino)pyridine-3-carboxamide

• ChemBase编号: 552318
• 分子式: C12H15N5O
• 平均质量: 245.2804
• 单一同位素质量: 245.12766013
• SMILES: C(=O)(c1c(nccc1)NC)N(Cc1ncc[nH]1)C
• Canonical SMILES: CNc1ncccc1C(=O)N(Cc1[nH]ccn1)C
• InChI: InChI=1S/C12H15N5O/c1-13-11-9(4-3-5-16-11)12(18)17(2)8-10-14-6-7-15-10/h3-7H,8H2,1-2H3,(H,13,16)(H,14,15)
• InChIKey: UEHGMSGGVRNOTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(methylamino)pyridine-3-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(methylamino)pyridine-3-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(methylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 12.6071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.39692098
• LogD (pH = 7.4): 0.4216646
• Log P: 0.44997102
• 摩尔折射率: 70.1746 cm^3
• 极化性: 25.355396 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 0.28
• LOG S: -2.54
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4