2-[4-(2,6-dimethoxypyrimidine-4-amido)-3,5-dimethyl-1H-pyrazol-1-yl]acetic acid

• ChemBase编号: 603205
• 分子式: C14H17N5O5
• 平均质量: 335.31528
• 单一同位素质量: 335.12296867
• SMILES: n1(nc(c(c1C)NC(=O)c1nc(nc(c1)OC)OC)C)CC(=O)O
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)Nc1c(C)nn(c1C)CC(=O)O
• InChI: InChI=1S/C14H17N5O5/c1-7-12(8(2)19(18-7)6-11(20)21)17-13(22)9-5-10(23-3)16-14(15-9)24-4/h5H,6H2,1-4H3,(H,17,22)(H,20,21)
• InChIKey: LLRKXPJVZTXCOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,6-dimethoxypyrimidine-4-amido)-3,5-dimethyl-1H-pyrazol-1-yl]acetic acid
• IUPAC传统名: [4-(2,6-dimethoxypyrimidine-4-amido)-3,5-dimethylpyrazol-1-yl]acetic acid
• 别名: (4-{[(2,6-dimethoxypyrimidin-4-yl)carbonyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.3284278
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.9551854
• LogD (pH = 7.4): -2.775036
• Log P: 0.11456705
• 摩尔折射率: 95.7989 cm^3
• 极化性: 30.94757 Å^3
• 极化表面积: 128.46 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: 8
• 质子供体: 2
• Log P: -0.03
• LOG S: -2.93
• 极化表面积: 128.46 Å^2
• 可自由旋转的化学键: 6