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

• ChemBase编号: 456863
• 分子式: C15H19N7O2S
• 平均质量: 361.42206
• 单一同位素质量: 361.13209388
• SMILES: S(=O)(=O)(N1CCN(c2nc(nc3c2CNC3)c2ccncc2)CC1)N
• Canonical SMILES: NS(=O)(=O)N1CCN(CC1)c1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C15H19N7O2S/c16-25(23,24)22-7-5-21(6-8-22)15-12-9-18-10-13(12)19-14(20-15)11-1-3-17-4-2-11/h1-4,18H,5-10H2,(H2,16,23,24)
• InChIKey: HXDREZDBPHSEEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-sulfonamide
• IUPAC传统名: 4-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-sulfonamide
• 别名: 4-[2-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-piperazinesulfonamide

理论计算性质

JChem

• 极化表面积: 117.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 11.41822
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.437665
• LogD (pH = 7.4): -0.75201684
• Log P: -0.3102624
• 摩尔折射率: 104.696 cm^3
• 极化性: 37.0324 Å^3

Provided by Chembridge

• 极化表面积: 117.34 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 2
• Log P: -2.91
• LOG S: 0.35