1-methyl-4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase编号: 655891
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c12c(N3CC4N(CC3)CCC4)nc(nc1n(nc2)C)CCc1ccccc1
• Canonical SMILES: Cn1ncc2c1nc(CCc1ccccc1)nc2N1CCN2C(C1)CCC2
• InChI: InChI=1S/C21H26N6/c1-25-20-18(14-22-25)21(27-13-12-26-11-5-8-17(26)15-27)24-19(23-20)10-9-16-6-3-2-4-7-16/h2-4,6-7,14,17H,5,8-13,15H2,1H3
• InChIKey: WYVDZHSFNJGTHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC传统名: 4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine
• 别名: 4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3522152
• LogD (pH = 7.4): 1.9877349
• Log P: 3.664909
• 摩尔折射率: 119.8567 cm^3
• 极化性: 41.178616 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.65
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4