2-methyl-6-(1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)pyrimidin-4-ol

• ChemBase编号: 397389
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(oc(cc1)C)c1cc(CN2CCC(c3nc(nc(c3)O)C)CC2)ccc1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)CN1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C22H25N3O2/c1-15-6-7-21(27-15)19-5-3-4-17(12-19)14-25-10-8-18(9-11-25)20-13-22(26)24-16(2)23-20/h3-7,12-13,18H,8-11,14H2,1-2H3,(H,23,24,26)
• InChIKey: HWFKQKIMAYXHDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-(1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[3-(5-methyl-2-furyl)benzyl]-4-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.696055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1270308
• LogD (pH = 7.4): 2.8917143
• Log P: 4.1214767
• 摩尔折射率: 107.2483 cm^3
• 极化性: 41.86472 Å^3
• 极化表面积: 62.39 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: 1
• Log P: 2.31
• LOG S: -2.81
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4