N2-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 610552
• 分子式: C16H19FN6
• 平均质量: 314.3606632
• 单一同位素质量: 314.16552286
• SMILES: n1n(c2c(c1CNc1nc(c(cn1)F)N(C)C)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNc1ncc(c(n1)N(C)C)F)nn2C
• InChI: InChI=1S/C16H19FN6/c1-10-5-6-14-11(7-10)13(21-23(14)4)9-19-16-18-8-12(17)15(20-16)22(2)3/h5-8H,9H2,1-4H3,(H,18,19,20)
• InChIKey: OXHGQCXJGYNBTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[(1,5-dimethylindazol-3-yl)methyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-5-fluoro-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.275371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6383185
• LogD (pH = 7.4): 2.8098695
• Log P: 2.8126073
• 摩尔折射率: 102.1833 cm^3
• 极化性: 33.42178 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 2.64
• LOG S: -3.67
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4