6,6-dimethyl-N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 828285
• 分子式: C21H25N5S
• 平均质量: 379.5217
• 单一同位素质量: 379.18306683
• SMILES: c12c(cnn1c1ccccc1)C(NCc1cnc(nc1)SC)CC(C2)(C)C
• Canonical SMILES: CSc1ncc(cn1)CNC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C21H25N5S/c1-21(2)9-18(22-11-15-12-23-20(27-3)24-13-15)17-14-25-26(19(17)10-21)16-7-5-4-6-8-16/h4-8,12-14,18,22H,9-11H2,1-3H3
• InChIKey: ZAPLHCAQJCSTQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 6,6-dimethyl-N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1-phenyl-5,7-dihydro-4H-indazol-4-amine
• 别名: 6,6-dimethyl-N-{[2-(methylthio)-5-pyrimidinyl]methyl}-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5006467
• LogD (pH = 7.4): 3.2321064
• Log P: 4.065332
• 摩尔折射率: 112.8865 cm^3
• 极化性: 43.751877 Å^3
• 极化表面积: 55.63 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: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.47
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4