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

• ChemBase编号: 539003
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c1(c2c(nc(n1)C(C)C)n(nc2)C)N1CC2N(CC1)CCCC2
• Canonical SMILES: CC(c1nc(N2CCN3C(C2)CCCC3)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C17H26N6/c1-12(2)15-19-16-14(10-18-21(16)3)17(20-15)23-9-8-22-7-5-4-6-13(22)11-23/h10,12-13H,4-9,11H2,1-3H3
• InChIKey: HSKVCNYAKZWGCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{octahydro-1H-pyrido[1,2-a]piperazin-2-yl}-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC传统名: 6-isopropyl-1-methyl-4-{octahydropyrido[1,2-a]piperazin-2-yl}pyrazolo[3,4-d]pyrimidine
• 别名: 2-(6-isopropyl-1-methyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5320185
• LogD (pH = 7.4): 2.3115478
• Log P: 3.044423
• 摩尔折射率: 104.3362 cm^3
• 极化性: 35.336536 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -1.66
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2