6-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 738872
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H29N5O/c1-14-22-18(11-19(26)23-14)15-7-9-25(10-8-15)13-17-12-21-24-20(17)16-5-3-2-4-6-16/h11-12,15-16H,2-10,13H2,1H3,(H,21,24)(H,22,23,26)
• InChIKey: XZIDFBDWTVHVOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6908245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1143072
• LogD (pH = 7.4): 2.903336
• Log P: 3.736184
• 摩尔折射率: 104.0526 cm^3
• 极化性: 39.317398 Å^3
• 极化表面积: 77.93 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: 1.4
• LOG S: -1.98
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 4