1-methyl-6-(propan-2-yl)-4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase编号: 656619
• 分子式: C18H26N8
• 平均质量: 354.45264
• 单一同位素质量: 354.22804287
• SMILES: n12c(nnc1CCN(c1c3c(nc(n1)C(C)C)n(nc3)C)CC2)C(C)C
• Canonical SMILES: CC(c1nc(N2CCc3n(CC2)c(nn3)C(C)C)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C18H26N8/c1-11(2)15-20-17-13(10-19-24(17)5)18(21-15)25-7-6-14-22-23-16(12(3)4)26(14)9-8-25/h10-12H,6-9H2,1-5H3
• InChIKey: OKSLJDLOEUGILS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-(propan-2-yl)-4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC传统名: 6-isopropyl-4-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-1-methylpyrazolo[3,4-d]pyrimidine
• 别名: 3-isopropyl-7-(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.660252
• LogD (pH = 7.4): 2.6621306
• Log P: 2.6621547
• 摩尔折射率: 114.8537 cm^3
• 极化性: 37.99897 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.19
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 3