5-ethyl-2,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 386921
• 分子式: C19H32N6
• 平均质量: 344.49758
• 单一同位素质量: 344.26884505
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCC(N1CCN(CC1)C)CC)CC
• Canonical SMILES: CCC(N1CCN(CC1)C)CNc1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C19H32N6/c1-6-16-12-18(25-19(21-16)14(3)15(4)22-25)20-13-17(7-2)24-10-8-23(5)9-11-24/h12,17,20H,6-11,13H2,1-5H3
• InChIKey: DJLPXVIPXRBHQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34258327
• LogD (pH = 7.4): 1.4169127
• Log P: 2.4966009
• 摩尔折射率: 115.0838 cm^3
• 极化性: 39.54934 Å^3
• 极化表面积: 48.7 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.96
• 极化表面积: 48.7 Å^2
• 可自由旋转的化学键: 6