N4-[(5-fluoro-1H-indol-2-yl)methyl]-N4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

• ChemBase编号: 826624
• 分子式: C19H24FN7
• 平均质量: 369.4391632
• 单一同位素质量: 369.20772202
• SMILES: n1c(cc(nc1N)N(Cc1[nH]c2c(c1)cc(cc2)F)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1cc(nc(n1)N)N(Cc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C19H24FN7/c1-25-5-7-27(8-6-25)18-11-17(23-19(21)24-18)26(2)12-15-10-13-9-14(20)3-4-16(13)22-15/h3-4,9-11,22H,5-8,12H2,1-2H3,(H2,21,23,24)
• InChIKey: YMHVCBPUTWQNHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(5-fluoro-1H-indol-2-yl)methyl]-N4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(5-fluoro-1H-indol-2-yl)methyl]-N4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
• 别名: N~4~-[(5-fluoro-1H-indol-2-yl)methyl]-N~4~-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.702353
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.16372749
• LogD (pH = 7.4): 2.6840277
• Log P: 3.037656
• 摩尔折射率: 108.696 cm^3
• 极化性: 40.079567 Å^3
• 极化表面积: 77.31 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: 2.78
• LOG S: -3.26
• 极化表面积: 77.31 Å^2
• 可自由旋转的化学键: 4