5-fluoro-N4,N4-dimethyl-N2-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrimidine-2,4-diamine

• ChemBase编号: 519113
• 分子式: C15H17FN6
• 平均质量: 300.3340832
• 单一同位素质量: 300.14987279
• SMILES: c12n(cc(n1)CNc1nc(c(cn1)F)N(C)C)ccc(c2)C
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)CNc1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C15H17FN6/c1-10-4-5-22-9-11(19-13(22)6-10)7-17-15-18-8-12(16)14(20-15)21(2)3/h4-6,8-9H,7H2,1-3H3,(H,17,18,20)
• InChIKey: PRVFPYBQKBRLHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4,N4-dimethyl-N2-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N4,N4-dimethyl-N2-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.308662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4324633
• LogD (pH = 7.4): 2.134391
• Log P: 2.152173
• 摩尔折射率: 86.8306 cm^3
• 极化性: 30.345703 Å^3
• 极化表面积: 58.35 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: 2.06
• LOG S: -3.55
• 极化表面积: 58.35 Å^2
• 可自由旋转的化学键: 4