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

• ChemBase编号: 575764
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: C(=O)(NC(Cn1cncc1)C(C)(C)C)c1cnc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C17H25N5O/c1-17(2,3)14(11-22-9-8-18-12-22)20-16(23)13-6-7-15(19-10-13)21(4)5/h6-10,12,14H,11H2,1-5H3,(H,20,23)
• InChIKey: UGTGHEMYIAAIRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-(dimethylamino)-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]pyridine-3-carboxamide
• 别名: 6-(dimethylamino)-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.696987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4872518
• LogD (pH = 7.4): 2.0528443
• Log P: 2.1213892
• 摩尔折射率: 92.3713 cm^3
• 极化性: 34.543457 Å^3
• 极化表面积: 63.05 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: 2.45
• LOG S: -3.59
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6