N4-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 828875
• 分子式: C18H18F2N6
• 平均质量: 356.3725264
• 单一同位素质量: 356.15610105
• SMILES: n1(c2c(cn1)C(Nc1nc(nc(c1)C)N)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2Nc1cc(C)nc(n1)N
• InChI: InChI=1S/C18H18F2N6/c1-10-7-17(25-18(21)23-10)24-14-3-2-4-15-12(14)9-22-26(15)16-6-5-11(19)8-13(16)20/h5-9,14H,2-4H2,1H3,(H3,21,23,24,25)
• InChIKey: YMERZHVLMJMQNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.021551
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0941818
• LogD (pH = 7.4): 2.1982791
• Log P: 2.9467833
• 摩尔折射率: 98.0879 cm^3
• 极化性: 35.17875 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.22
• LOG S: -5.4
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 3