N2-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine

• ChemBase编号: 763136
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: n12c(nc(cc1NCCNc1ncccc1C)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCNc1ncccc1C)C(C)C
• InChI: InChI=1S/C18H24N6/c1-12(2)15-11-16(24-17(22-15)10-14(4)23-24)19-8-9-21-18-13(3)6-5-7-20-18/h5-7,10-12,19H,8-9H2,1-4H3,(H,20,21)
• InChIKey: HJOHINJYARNBDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• IUPAC传统名: N2-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• 别名: (5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl){2-[(3-methyl-2-pyridinyl)amino]ethyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6327842
• LogD (pH = 7.4): 2.7155313
• Log P: 2.8860097
• 摩尔折射率: 109.0857 cm^3
• 极化性: 36.011803 Å^3
• 极化表面积: 67.14 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: 3
• 质子供体: 2
• Log P: 3.59
• LOG S: -4.63
• 极化表面积: 67.14 Å^2
• 可自由旋转的化学键: 6