5-fluoro-N4,N4-dimethyl-N2-[1-(pyridin-3-yl)pentyl]pyrimidine-2,4-diamine

• ChemBase编号: 476329
• 分子式: C16H22FN5
• 平均质量: 303.3777832
• 单一同位素质量: 303.18592395
• SMILES: n1c(c(cnc1NC(c1cnccc1)CCCC)F)N(C)C
• Canonical SMILES: CCCCC(c1cccnc1)Nc1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C16H22FN5/c1-4-5-8-14(12-7-6-9-18-10-12)20-16-19-11-13(17)15(21-16)22(2)3/h6-7,9-11,14H,4-5,8H2,1-3H3,(H,19,20,21)
• InChIKey: JJRWSQZSWXXFRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4,N4-dimethyl-N2-[1-(pyridin-3-yl)pentyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N4,N4-dimethyl-N2-[1-(pyridin-3-yl)pentyl]pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-(1-pyridin-3-ylpentyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.486093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.143293
• LogD (pH = 7.4): 3.377936
• Log P: 3.3815384
• 摩尔折射率: 88.4211 cm^3
• 极化性: 32.06332 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -2.6
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7