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

• ChemBase编号: 343175
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2Nc1nc(ccn1)NCC
• Canonical SMILES: CCNc1ccnc(n1)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H26N6/c1-4-22-20-10-11-23-21(26-20)25-18-6-5-7-19-17(18)13-24-27(19)16-9-8-14(2)15(3)12-16/h8-13,18H,4-7H2,1-3H3,(H2,22,23,25,26)
• InChIKey: TVYLFXXLJNASEA-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-ethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-N4-ethylpyrimidine-2,4-diamine
• 别名: N~2~-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N~4~-ethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.194802
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9506524
• LogD (pH = 7.4): 4.026687
• Log P: 4.215364
• 摩尔折射率: 113.388 cm^3
• 极化性: 41.25551 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.74
• LOG S: -5.04
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5