1-[2-(2-fluoro-5-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 400987
• 分子式: C15H16FN3O2
• 平均质量: 289.3048432
• 单一同位素质量: 289.12265499
• SMILES: n1c(c2c(ccc(c2)OC)F)nccc1N1CC(CC1)O
• Canonical SMILES: COc1ccc(c(c1)c1nccc(n1)N1CCC(C1)O)F
• InChI: InChI=1S/C15H16FN3O2/c1-21-11-2-3-13(16)12(8-11)15-17-6-4-14(18-15)19-7-5-10(20)9-19/h2-4,6,8,10,20H,5,7,9H2,1H3
• InChIKey: NQIKPUKPUHRYAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-fluoro-5-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: 1-[2-(2-fluoro-5-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-ol
• 别名: 1-[2-(2-fluoro-5-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.8299055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4126337
• LogD (pH = 7.4): 2.4455862
• Log P: 2.4460235
• 摩尔折射率: 88.414 cm^3
• 极化性: 29.410671 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.12
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3