N4-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)pyrimidine-2,4-diamine

• ChemBase编号: 840348
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1Nc1nc(ncc1)N)(C)C
• Canonical SMILES: Nc1nccc(n1)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C19H22N6/c1-19(2)10-15(23-17-8-9-21-18(20)24-17)14-12-22-25(16(14)11-19)13-6-4-3-5-7-13/h3-9,12,15H,10-11H2,1-2H3,(H3,20,21,23,24)
• InChIKey: NNTTUWPLNCWMPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)pyrimidine-2,4-diamine
• 别名: N~4~-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.827446
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7851199
• LogD (pH = 7.4): 2.8454378
• Log P: 3.1170757
• 摩尔折射率: 102.0873 cm^3
• 极化性: 37.72678 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: 4.3
• LOG S: -5.31
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 3