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

• ChemBase编号: 559141
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCCN2[C@H](C1)CCC2)C(C)(C)C
• InChI: InChI=1S/C18H28N6/c1-18(2,3)17-20-15-14(11-19-22(15)4)16(21-17)24-10-6-9-23-8-5-7-13(23)12-24/h11,13H,5-10,12H2,1-4H3/t13-/m0/s1
• InChIKey: VSKQDSIWHGRVPZ-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]-6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC传统名: 4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidine
• 别名: (9aS)-2-(6-tert-butyl-1-methyl-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): -0.3071173
• LogD (pH = 7.4): 0.65011424
• Log P: 3.2871535
• 摩尔折射率: 109.1016 cm^3
• 极化性: 37.178715 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: 1.47
• LOG S: -1.84
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2