4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase编号: 543639
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c12c(N3C[C@H]4N(CCC3)CCC4)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CCCN3[C@H](C2)CCC3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H26N6/c1-3-6-15-19-16-14(11-18-21(16)2)17(20-15)23-10-5-9-22-8-4-7-13(22)12-23/h11,13H,3-10,12H2,1-2H3/t13-/m0/s1
• InChIKey: YNBKSFJCYDHREO-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC传统名: 4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-methyl-6-propylpyrazolo[3,4-d]pyrimidine
• 别名: (9aS)-2-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0216038
• LogD (pH = 7.4): -0.06032706
• Log P: 2.580817
• 摩尔折射率: 104.6271 cm^3
• 极化性: 35.33677 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -1.6
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3