{5-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-2-fluorophenyl}methanol

• ChemBase编号: 757404
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: c1(nc(c(c(n1)C)C)c1cc(c(cc1)F)CO)N1CCCC1
• Canonical SMILES: OCc1cc(ccc1F)c1nc(nc(c1C)C)N1CCCC1
• InChI: InChI=1S/C17H20FN3O/c1-11-12(2)19-17(21-7-3-4-8-21)20-16(11)13-5-6-15(18)14(9-13)10-22/h5-6,9,22H,3-4,7-8,10H2,1-2H3
• InChIKey: JFMIAKQQFHHXQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-2-fluorophenyl}methanol
• IUPAC传统名: {5-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-2-fluorophenyl}methanol
• 别名: [5-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-2-fluorophenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.424701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.270482
• LogD (pH = 7.4): 3.2952569
• Log P: 3.2955823
• 摩尔折射率: 86.0671 cm^3
• 极化性: 32.89078 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.03
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3