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

• ChemBase编号: 416028
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CC3N(CC1)CCCC3)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(nc(n2)c1ccccn1)N1CCN2C(C1)CCCC2)C
• InChI: InChI=1S/C20H25N7/c1-14-17-19(25(2)24-14)22-18(16-8-3-5-9-21-16)23-20(17)27-12-11-26-10-6-4-7-15(26)13-27/h3,5,8-9,15H,4,6-7,10-13H2,1-2H3
• InChIKey: JMBLYROKVXBRCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-4-{octahydro-1H-pyrido[1,2-a]piperazin-2-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-yl)pyridine
• IUPAC传统名: 2-(1,3-dimethyl-4-{octahydropyrido[1,2-a]piperazin-2-yl}pyrazolo[3,4-d]pyrimidin-6-yl)pyridine
• 别名: 2-(1,3-dimethyl-6-pyridin-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)octahydro-2H-pyrido[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.35721546
• LogD (pH = 7.4): 2.1490135
• Log P: 3.056205
• 摩尔折射率: 127.9841 cm^3
• 极化性: 41.046177 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: 1.96
• LOG S: -3.33
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2