1-(2-methylpropyl)-4-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepane

• ChemBase编号: 671947
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)N1CCN(CC(C)C)CCC1
• Canonical SMILES: CC(CN1CCCN(CC1)c1nc(nc2c1CNC2)c1ccncc1)C
• InChI: InChI=1S/C20H28N6/c1-15(2)14-25-8-3-9-26(11-10-25)20-17-12-22-13-18(17)23-19(24-20)16-4-6-21-7-5-16/h4-7,15,22H,3,8-14H2,1-2H3
• InChIKey: AOQHSUQOSGVTEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-4-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepane
• IUPAC传统名: 1-(2-methylpropyl)-4-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepane
• 别名: 4-(4-isobutyl-1,4-diazepan-1-yl)-2-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.888351
• LogD (pH = 7.4): 0.2795991
• Log P: 2.5580888
• 摩尔折射率: 116.6587 cm^3
• 极化性: 40.915356 Å^3
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.74
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 4