5-fluoro-N-[1-(pyridin-4-yl)propan-2-yl]-4-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 369989
• 分子式: C16H20FN5
• 平均质量: 301.3619032
• 单一同位素质量: 301.17027389
• SMILES: n1c(c(cnc1NC(Cc1ccncc1)C)F)N1CCCC1
• Canonical SMILES: CC(Nc1ncc(c(n1)N1CCCC1)F)Cc1ccncc1
• InChI: InChI=1S/C16H20FN5/c1-12(10-13-4-6-18-7-5-13)20-16-19-11-14(17)15(21-16)22-8-2-3-9-22/h4-7,11-12H,2-3,8-10H2,1H3,(H,19,20,21)
• InChIKey: QFVSSHFRIHYLJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-[1-(pyridin-4-yl)propan-2-yl]-4-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 5-fluoro-N-[1-(pyridin-4-yl)propan-2-yl]-4-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: 5-fluoro-N-(1-methyl-2-pyridin-4-ylethyl)-4-pyrrolidin-1-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.688386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.219442
• LogD (pH = 7.4): 2.6563036
• Log P: 2.6643374
• 摩尔折射率: 86.9911 cm^3
• 极化性: 31.269419 Å^3
• 极化表面积: 53.94 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -2.78
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5