1-(2-aminopyrimidin-4-yl)-4-(3-tert-butyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 826013
• 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)(C(=O)O)CCN(c2nc(ncc2)N)CC1
• Canonical SMILES: Nc1nccc(n1)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C17H24N6O2/c1-16(2,3)12-5-9-23(21-12)17(14(24)25)6-10-22(11-7-17)13-4-8-19-15(18)20-13/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,24,25)(H2,18,19,20)
• InChIKey: UVJQSGWYCUYKTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.67066
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7754386
• LogD (pH = 7.4): 0.44062033
• Log P: 0.78646123
• 摩尔折射率: 106.9535 cm^3
• 极化性: 35.37793 Å^3
• 极化表面积: 110.16 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: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -2.81
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 4