6-acetamido-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyridine-3-carboxamide

• ChemBase编号: 744002
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(N(C(Cc1nccc(c1)C)C)C)c1cnc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cn1)C(=O)N(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C18H22N4O2/c1-12-7-8-19-16(9-12)10-13(2)22(4)18(24)15-5-6-17(20-11-15)21-14(3)23/h5-9,11,13H,10H2,1-4H3,(H,20,21,23)
• InChIKey: HLNLTSPABVFQKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-acetamido-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-acetamido-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyridine-3-carboxamide
• 别名: 6-(acetylamino)-N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 12.004257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4433054
• LogD (pH = 7.4): 1.637801
• Log P: 1.6410154
• 摩尔折射率: 94.0423 cm^3
• 极化性: 34.975006 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 0.82
• LOG S: -0.98
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5