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

• ChemBase编号: 625090
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(c2nc(ccn2)NC)CC1
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C17H24N6O2/c1-12(2)13-5-9-23(21-13)17(15(24)25)6-10-22(11-7-17)16-19-8-4-14(18-3)20-16/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,24,25)(H,18,19,20)
• InChIKey: KEBSKYKMVRETJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.566096
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5161644
• LogD (pH = 7.4): 0.041316
• Log P: 0.5280994
• 摩尔折射率: 107.9459 cm^3
• 极化性: 35.378014 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: 3.44
• LOG S: -4.25
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5