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

• ChemBase编号: 603457
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: n1c(c2c(nc1c1cnccc1)CNC2)N1CCN(C(C)C)CCC1
• Canonical SMILES: CC(N1CCCN(CC1)c1nc(nc2c1CNC2)c1cccnc1)C
• InChI: InChI=1S/C19H26N6/c1-14(2)24-7-4-8-25(10-9-24)19-16-12-21-13-17(16)22-18(23-19)15-5-3-6-20-11-15/h3,5-6,11,14,21H,4,7-10,12-13H2,1-2H3
• InChIKey: MTGNJCFBCNYWFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-4-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepane
• IUPAC传统名: 1-isopropyl-4-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepane
• 别名: 4-(4-isopropyl-1,4-diazepan-1-yl)-2-(3-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): -3.1636028
• LogD (pH = 7.4): 0.16710724
• Log P: 2.0944736
• 摩尔折射率: 112.0819 cm^3
• 极化性: 39.072334 Å^3
• 极化表面积: 57.18 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: 1
• Log P: 0.8
• LOG S: -1.34
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 3