N-methyl-N-(2-{[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}ethyl)methanesulfonamide

• ChemBase编号: 422529
• 分子式: C15H20N6O2S
• 平均质量: 348.4233
• 单一同位素质量: 348.13684491
• SMILES: S(=O)(=O)(N(CCNc1nc(nc2c1CNC2)c1ccncc1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCNc1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C15H20N6O2S/c1-21(24(2,22)23)8-7-18-15-12-9-17-10-13(12)19-14(20-15)11-3-5-16-6-4-11/h3-6,17H,7-10H2,1-2H3,(H,18,19,20)
• InChIKey: RGSJXNFFOKTIDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-{[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}ethyl)methanesulfonamide
• IUPAC传统名: N-methyl-N-(2-{[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}ethyl)methanesulfonamide
• 别名: N-methyl-N-(2-{[2-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}ethyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 18.800514
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.4045632
• LogD (pH = 7.4): -0.7163425
• Log P: -0.26929408
• 摩尔折射率: 103.6555 cm^3
• 极化性: 36.223625 Å^3
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.17
• LOG S: -1.04
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 5