N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 789658
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n12c(nc(cc1NCc1nn(c3c1cc(cc3)C)C)C(C)C)cc(n2)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNc1cc(nc3n1nc(c3)C)C(C)C)nn2C
• InChI: InChI=1S/C20H24N6/c1-12(2)16-10-19(26-20(22-16)9-14(4)23-26)21-11-17-15-8-13(3)6-7-18(15)25(5)24-17/h6-10,12,21H,11H2,1-5H3
• InChIKey: ZPSAYFSVMPLOPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.487031
• LogD (pH = 7.4): 3.4874039
• Log P: 3.4874086
• 摩尔折射率: 125.9678 cm^3
• 极化性: 40.010586 Å^3
• 极化表面积: 60.04 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: 3
• 质子供体: 1
• Log P: 4.17
• LOG S: -6.41
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 4