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

• ChemBase编号: 721153
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1c(cc(nc1C)C1CCN(CCC(c2oc(cc2)C)C)CC1)O
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC(CC1)c1cc(O)nc(n1)C)C
• InChI: InChI=1S/C19H27N3O2/c1-13(18-5-4-14(2)24-18)6-9-22-10-7-16(8-11-22)17-12-19(23)21-15(3)20-17/h4-5,12-13,16H,6-11H2,1-3H3,(H,20,21,23)
• InChIKey: ZIJVTRHMGPGKIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.699198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16392122
• LogD (pH = 7.4): 1.8421026
• Log P: 3.3940222
• 摩尔折射率: 96.0937 cm^3
• 极化性: 36.350033 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.15
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5