6-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 708651
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1c(cc(nc1C)C1CCN(Cc2cnc(nc2)C2CCCCC2)CC1)O
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C21H29N5O/c1-15-24-19(11-20(27)25-15)17-7-9-26(10-8-17)14-16-12-22-21(23-13-16)18-5-3-2-4-6-18/h11-13,17-18H,2-10,14H2,1H3,(H,24,25,27)
• InChIKey: FAXWKKSKZCOVOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

理论计算性质

JChem

• 极化性: 40.72288 Å^3
• 极化表面积: 75.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.693651
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7070638
• LogD (pH = 7.4): 3.3917816
• Log P: 3.8147857
• 摩尔折射率: 107.0624 cm^3

Provided by Chembridge

• 极化表面积: 75.03 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.36