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

• ChemBase编号: 736858
• 分子式: C16H18ClN3O
• 平均质量: 303.78662
• 单一同位素质量: 303.11383989
• SMILES: C(=O)(N(C(Cc1nccc(c1)C)C)C)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)C(=O)N(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C16H18ClN3O/c1-11-6-7-18-14(8-11)9-12(2)20(3)16(21)15-5-4-13(17)10-19-15/h4-8,10,12H,9H2,1-3H3
• InChIKey: YAXQCCIPPBFNDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyridine-2-carboxamide
• IUPAC传统名: 5-chloro-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyridine-2-carboxamide
• 别名: 5-chloro-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): 2.6014826
• LogD (pH = 7.4): 2.7955441
• Log P: 2.7987425
• 摩尔折射率: 83.2986 cm^3
• 极化性: 31.982012 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 1.66
• LOG S: -1.54
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4