N2-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N4-methylpyrimidine-2,4-diamine

• ChemBase编号: 721909
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2Nc1nc(ccn1)NC
• Canonical SMILES: CNc1ccnc(n1)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H24N6/c1-13-7-8-15(11-14(13)2)26-18-6-4-5-17(16(18)12-23-26)24-20-22-10-9-19(21-3)25-20/h7-12,17H,4-6H2,1-3H3,(H2,21,22,24,25)
• InChIKey: CIMHQQGOLVYPDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N4-methylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-N4-methylpyrimidine-2,4-diamine
• 别名: N~2~-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N~4~-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.197591
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5848186
• LogD (pH = 7.4): 3.6612418
• Log P: 3.8585563
• 摩尔折射率: 108.6394 cm^3
• 极化性: 39.411667 Å^3
• 极化表面积: 67.66 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: 3.21
• LOG S: -4.48
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4