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

• ChemBase编号: 720544
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(oc(cc1)C)c1c(CN2CC(c3nc(nc(c3)O)C)CCC2)cccc1
• Canonical SMILES: Cc1ccc(o1)c1ccccc1CN1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C22H25N3O2/c1-15-9-10-21(27-15)19-8-4-3-6-17(19)13-25-11-5-7-18(14-25)20-12-22(26)24-16(2)23-20/h3-4,6,8-10,12,18H,5,7,11,13-14H2,1-2H3,(H,23,24,26)
• InChIKey: SWEYPQDNBOVJPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.675617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1990523
• LogD (pH = 7.4): 2.9451368
• Log P: 4.2674165
• 摩尔折射率: 107.0943 cm^3
• 极化性: 41.865257 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: 2.72
• LOG S: -3.17
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4