1-(3,4-dimethylphenyl)-N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 602068
• 分子式: C21H25N5S
• 平均质量: 379.5217
• 单一同位素质量: 379.18306683
• SMILES: n1(c2c(cn1)C(NCc1cnc(nc1)SC)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: CSc1ncc(cn1)CNC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H25N5S/c1-14-7-8-17(9-15(14)2)26-20-6-4-5-19(18(20)13-25-26)22-10-16-11-23-21(27-3)24-12-16/h7-9,11-13,19,22H,4-6,10H2,1-3H3
• InChIKey: ZVMAYPMBFLQMRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethylphenyl)-N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,4-dimethylphenyl)-N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,4-dimethylphenyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0274355
• LogD (pH = 7.4): 3.7617962
• Log P: 4.5051084
• 摩尔折射率: 113.9452 cm^3
• 极化性: 43.59173 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: 3.16
• LOG S: -5.69
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4