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

• ChemBase编号: 735913
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N(C)C)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N(C)C)Cc1nccn1C
• InChI: InChI=1S/C15H21N5O/c1-5-20(11-14-16-8-9-19(14)4)15(21)12-6-7-13(17-10-12)18(2)3/h6-10H,5,11H2,1-4H3
• InChIKey: UMZJCWIEOZWVCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36710197
• LogD (pH = 7.4): 0.99663395
• Log P: 1.0157207
• 摩尔折射率: 84.0547 cm^3
• 极化性: 30.783777 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.99
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3