1-(4-amino-5-methylpyrimidin-2-yl)-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 624050
• 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(c(cn2)C)N)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncc(c(n1)N)C)n1ccc(n1)C(C)C
• InChI: InChI=1S/C17H24N6O2/c1-11(2)13-4-7-23(21-13)17(15(24)25)5-8-22(9-6-17)16-19-10-12(3)14(18)20-16/h4,7,10-11H,5-6,8-9H2,1-3H3,(H,24,25)(H2,18,19,20)
• InChIKey: IFLFJBCHDXWMLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-amino-5-methylpyrimidin-2-yl)-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(4-amino-5-methylpyrimidin-2-yl)-4-(3-isopropylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(4-amino-5-methylpyrimidin-2-yl)-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.587215
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.72634155
• LogD (pH = 7.4): 0.16722772
• Log P: 0.74115825
• 摩尔折射率: 107.4937 cm^3
• 极化性: 35.304234 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: 3.1
• LOG S: -3.96
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 4