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

• ChemBase编号: 661916
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(C(=O)N2CCC(c3nc(nc(c3)O)C)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H27N5O2/c1-13-22-17(11-18(26)23-13)14-7-9-25(10-8-14)20(27)16-12-21-24-19(16)15-5-3-2-4-6-15/h11-12,14-15H,2-10H2,1H3,(H,21,24)(H,22,23,26)
• InChIKey: XMVFKRYHTMVWCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.137614
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0529268
• LogD (pH = 7.4): 3.0529692
• Log P: 3.0530496
• 摩尔折射率: 104.3817 cm^3
• 极化性: 38.893383 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: 0.96
• LOG S: -2.71
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3