2-(1,3-dimethyl-4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-yl)pyridine

• ChemBase编号: 331745
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CC3N(CC1)CCC3)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(nc(n2)c1ccccn1)N1CCN2C(C1)CCC2)C
• InChI: InChI=1S/C19H23N7/c1-13-16-18(24(2)23-13)21-17(15-7-3-4-8-20-15)22-19(16)26-11-10-25-9-5-6-14(25)12-26/h3-4,7-8,14H,5-6,9-12H2,1-2H3
• InChIKey: FKMGEYYBUOSYTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.76773226
• LogD (pH = 7.4): 0.7594379
• Log P: 2.6359658
• 摩尔折射率: 123.3831 cm^3
• 极化性: 39.202652 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.93
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2