6-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 466705
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(C(=O)N2CC(c3nc(nc(c3)O)C)CCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H27N5O2/c1-13-22-17(10-18(26)23-13)15-8-5-9-25(12-15)20(27)16-11-21-24-19(16)14-6-3-2-4-7-14/h10-11,14-15H,2-9,12H2,1H3,(H,21,24)(H,22,23,26)
• InChIKey: NHDDYLPPEOGIRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.134299
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.198867
• LogD (pH = 7.4): 3.1989083
• Log P: 3.1989892
• 摩尔折射率: 104.2277 cm^3
• 极化性: 38.89326 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.73
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3