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

• ChemBase编号: 738933
• 分子式: C22H27N5OS
• 平均质量: 409.54768
• 单一同位素质量: 409.19363151
• SMILES: c12c(cnn1c1ccc(cc1)OC)C(NCc1cnc(nc1)SC)CC(C2)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1cnc(nc1)SC
• InChI: InChI=1S/C22H27N5OS/c1-22(2)9-19(23-11-15-12-24-21(29-4)25-13-15)18-14-26-27(20(18)10-22)16-5-7-17(28-3)8-6-16/h5-8,12-14,19,23H,9-11H2,1-4H3
• InChIKey: AWXAOIKDACYOKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3429767
• LogD (pH = 7.4): 3.0744367
• Log P: 3.9076605
• 摩尔折射率: 119.3497 cm^3
• 极化性: 46.25114 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.33
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4