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

• ChemBase编号: 499626
• 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(ccn2)NCC)CC1
• Canonical SMILES: CCNc1ccnc(n1)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C18H26N6O2/c1-4-19-15-5-9-20-17(21-15)23-11-7-18(8-12-23,16(25)26)24-10-6-14(22-24)13(2)3/h5-6,9-10,13H,4,7-8,11-12H2,1-3H3,(H,25,26)(H,19,20,21)
• InChIKey: RBYSTVJQVGGFLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5656278
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.87264985
• LogD (pH = 7.4): 0.38232687
• Log P: 0.88501036
• 摩尔折射率: 112.6945 cm^3
• 极化性: 37.21145 Å^3
• 极化表面积: 96.17 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: 5
• 质子供体: 2
• Log P: 3.97
• LOG S: -4.81
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6