2-(pyridin-3-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 329967
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: S(=O)(=O)(N1CCCC1)CCNc1nc(nc2c1CNC2)c1cnccc1
• Canonical SMILES: O=S(=O)(N1CCCC1)CCNc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C17H22N6O2S/c24-26(25,23-7-1-2-8-23)9-6-20-17-14-11-19-12-15(14)21-16(22-17)13-4-3-5-18-10-13/h3-5,10,19H,1-2,6-9,11-12H2,(H,20,21,22)
• InChIKey: VJYUNMPMEHBARA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-(pyridin-3-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: 2-(3-pyridinyl)-N-[2-(1-pyrrolidinylsulfonyl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.527344
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9142915
• LogD (pH = 7.4): -0.22257793
• Log P: 0.21978068
• 摩尔折射率: 111.3203 cm^3
• 极化性: 39.17714 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: -0.54
• LOG S: -1.77
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 5