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

• ChemBase编号: 748793
• 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)(C(=O)O)CCN(c2nc(ccn2)NC)CC1
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C18H26N6O2/c1-17(2,3)13-6-10-24(22-13)18(15(25)26)7-11-23(12-8-18)16-20-9-5-14(19-4)21-16/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,25,26)(H,19,20,21)
• InChIKey: IGYCOCTZYPRPHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[4-(methylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-[4-(methylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[4-(methylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6040206
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.073636
• LogD (pH = 7.4): 0.5981793
• Log P: 1.0867667
• 摩尔折射率: 112.4469 cm^3
• 极化性: 37.211185 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: 3.79
• LOG S: -4.66
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5