2-{3,5-dimethyl-4-[6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-amido]-1H-pyrazol-1-yl}acetic acid

• ChemBase编号: 601804
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: n1(nc(c(c1C)NC(=O)c1nc(=O)[nH]c(c1)CC(C)C)C)CC(=O)O
• Canonical SMILES: CC(Cc1[nH]c(=O)nc(c1)C(=O)Nc1c(C)nn(c1C)CC(=O)O)C
• InChI: InChI=1S/C16H21N5O4/c1-8(2)5-11-6-12(18-16(25)17-11)15(24)19-14-9(3)20-21(10(14)4)7-13(22)23/h6,8H,5,7H2,1-4H3,(H,19,24)(H,22,23)(H,17,18,25)
• InChIKey: UMYIGGRBWQAVIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-4-[6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-amido]-1H-pyrazol-1-yl}acetic acid
• IUPAC传统名: {3,5-dimethyl-4-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-amido]pyrazol-1-yl}acetic acid
• 别名: (4-{[(6-isobutyl-2-oxo-1,2-dihydropyrimidin-4-yl)carbonyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.5948088
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3029377
• LogD (pH = 7.4): -2.6817718
• Log P: 0.39755735
• 摩尔折射率: 103.8494 cm^3
• 极化性: 33.719154 Å^3
• 极化表面积: 125.68 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: 6
• 质子供体: 3
• Log P: -1.14
• LOG S: -2.07
• 极化表面积: 129.97 Å^2
• 可自由旋转的化学键: 6