1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3-ethylpiperidine-3-carboxylic acid

• ChemBase编号: 532345
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N1CC(C(=O)O)(CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1cnc(nc1C)N(C)C)C(=O)O
• InChI: InChI=1S/C16H24N4O3/c1-5-16(14(22)23)7-6-8-20(10-16)13(21)12-9-17-15(19(3)4)18-11(12)2/h9H,5-8,10H2,1-4H3,(H,22,23)
• InChIKey: BDWMVKXMNYTZSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3-ethylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3-ethylpiperidine-3-carboxylic acid
• 别名: 1-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]carbonyl}-3-ethylpiperidine-3-carboxylic acid

理论计算性质

JChem

• 摩尔折射率: 87.8901 cm^3
• 极化性: 32.539883 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.8065264
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3143138
• LogD (pH = 7.4): -1.8137091
• Log P: 1.1551166

Provided by Chembridge

• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.72