1-[2-(2,3-difluoro-4-pentylphenyl)pyrimidin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 671248
• 分子式: C19H23F2N3O
• 平均质量: 347.4022264
• 单一同位素质量: 347.18091881
• SMILES: c1(c2nc(N3CC(CC3)O)ccn2)c(c(c(cc1)CCCCC)F)F
• Canonical SMILES: CCCCCc1ccc(c(c1F)F)c1nccc(n1)N1CCC(C1)O
• InChI: InChI=1S/C19H23F2N3O/c1-2-3-4-5-13-6-7-15(18(21)17(13)20)19-22-10-8-16(23-19)24-11-9-14(25)12-24/h6-8,10,14,25H,2-5,9,11-12H2,1H3
• InChIKey: PJWRXYSBBFLQOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3-difluoro-4-pentylphenyl)pyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: 1-[2-(2,3-difluoro-4-pentylphenyl)pyrimidin-4-yl]pyrrolidin-3-ol
• 别名: 1-[2-(2,3-difluoro-4-pentylphenyl)pyrimidin-4-yl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.8299055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.931815
• LogD (pH = 7.4): 4.9693413
• Log P: 4.969842
• 摩尔折射率: 105.6124 cm^3
• 极化性: 35.675514 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.42
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6