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

• ChemBase编号: 770983
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n1(c2c(cn1)C(NCc1cnc(nc1)N)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1ncc2c1CCCC2NCc1cnc(nc1)N
• InChI: InChI=1S/C20H24N6/c1-13-6-14(2)8-16(7-13)26-19-5-3-4-18(17(19)12-25-26)22-9-15-10-23-20(21)24-11-15/h6-8,10-12,18,22H,3-5,9H2,1-2H3,(H2,21,23,24)
• InChIKey: JLEBZLHNSJTAMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-[(2-amino-5-pyrimidinyl)methyl]-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• Acid pKa: 16.580727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49014416
• LogD (pH = 7.4): 2.2221885
• Log P: 3.0479653
• 摩尔折射率: 105.8867 cm^3
• 极化性: 39.807594 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -4.2
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 4