1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 456228
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(c2nc(cc(n2)C)NC)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C18H26N6O2/c1-12(2)14-5-8-24(22-14)18(16(25)26)6-9-23(10-7-18)17-20-13(3)11-15(19-4)21-17/h5,8,11-12H,6-7,9-10H2,1-4H3,(H,25,26)(H,19,20,21)
• InChIKey: OOZMOPZOJQITEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-isopropylpyrazol-1-yl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid
• 别名: 4-(3-isopropyl-1H-pyrazol-1-yl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6313004
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.19027145
• LogD (pH = 7.4): 0.05023405
• Log P: 0.183982
• 摩尔折射率: 112.5374 cm^3
• 极化性: 37.13598 Å^3
• 极化表面积: 96.17 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: 5
• 质子供体: 2
• Log P: 3.9
• LOG S: -4.75
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5