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

• ChemBase编号: 466260
• 分子式: C17H16F2N6
• 平均质量: 342.3459464
• 单一同位素质量: 342.14045098
• SMILES: n1(c2c(cn1)C(Nc1nc(ncc1)N)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2Nc1ccnc(n1)N
• InChI: InChI=1S/C17H16F2N6/c18-10-4-5-15(12(19)8-10)25-14-3-1-2-13(11(14)9-22-25)23-16-6-7-21-17(20)24-16/h4-9,13H,1-3H2,(H3,20,21,23,24)
• InChIKey: WWHKYYVYLXCPHO-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]pyrimidine-2,4-diamine
• IUPAC传统名: N4-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrimidine-2,4-diamine
• 别名: N~4~-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.828793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4834056
• LogD (pH = 7.4): 2.5436902
• Log P: 2.8154132
• 摩尔折射率: 93.4964 cm^3
• 极化性: 33.42345 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: 3.76
• LOG S: -4.91
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 3