4-(4-methyl-1H-pyrazol-1-yl)-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid

• ChemBase编号: 724291
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(c2nc(nc(n3nccc3)c2)C)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)c1nc(C)nc(c1)n1cccn1)C(=O)O
• InChI: InChI=1S/C18H21N7O2/c1-13-11-20-25(12-13)18(17(26)27)4-8-23(9-5-18)15-10-16(22-14(2)21-15)24-7-3-6-19-24/h3,6-7,10-12H,4-5,8-9H2,1-2H3,(H,26,27)
• InChIKey: SPZMBGKZFMRSSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.479229
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.15854456
• LogD (pH = 7.4): -0.8058165
• Log P: -0.13783604
• 摩尔折射率: 112.354 cm^3
• 极化性: 36.90741 Å^3
• 极化表面积: 101.96 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: 6
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.92
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 4