5-butyl-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyridine-2-carboxamide

• ChemBase编号: 475702
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: C(=O)(N(C(Cc1nccc(c1)C)C)C)c1ncc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(nc1)C(=O)N(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C20H27N3O/c1-5-6-7-17-8-9-19(22-14-17)20(24)23(4)16(3)13-18-12-15(2)10-11-21-18/h8-12,14,16H,5-7,13H2,1-4H3
• InChIKey: LAKGWGOTQRAXJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyridine-2-carboxamide
• IUPAC传统名: 5-butyl-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyridine-2-carboxamide
• 别名: 5-butyl-N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8445284
• LogD (pH = 7.4): 4.038626
• Log P: 4.0418253
• 摩尔折射率: 97.338 cm^3
• 极化性: 37.385967 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -2.83
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 7