N2-[(2-aminopyridin-3-yl)methyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 564045
• 分子式: C12H15FN6
• 平均质量: 262.2861032
• 单一同位素质量: 262.13422273
• SMILES: n1c(c(cnc1NCc1c(nccc1)N)F)N(C)C
• Canonical SMILES: Nc1ncccc1CNc1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C12H15FN6/c1-19(2)11-9(13)7-17-12(18-11)16-6-8-4-3-5-15-10(8)14/h3-5,7H,6H2,1-2H3,(H2,14,15)(H,16,17,18)
• InChIKey: XDJBASQHFMSOKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[(2-aminopyridin-3-yl)methyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[(2-aminopyridin-3-yl)methyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-[(2-aminopyridin-3-yl)methyl]-5-fluoro-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.955736
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.1799496
• LogD (pH = 7.4): 1.2592342
• Log P: 1.3188351
• 摩尔折射率: 75.2902 cm^3
• 极化性: 25.886396 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.86
• LOG S: -1.75
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4