N-{3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-oxopropyl}methanesulfonamide

• ChemBase编号: 686031
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: N1(C(=O)CCNS(=O)(=O)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CCNS(=O)(=O)C)C
• InChI: InChI=1S/C14H22N4O3S/c1-10(2)6-13-15-7-11-8-18(9-12(11)17-13)14(19)4-5-16-22(3,20)21/h7,10,16H,4-6,8-9H2,1-3H3
• InChIKey: JJYBMJQHJNNACD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-oxopropyl}methanesulfonamide
• IUPAC传统名: N-{3-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-oxopropyl}methanesulfonamide
• 别名: N-[3-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.217836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11906071
• LogD (pH = 7.4): -0.11905343
• Log P: -0.11899221
• 摩尔折射率: 83.0734 cm^3
• 极化性: 32.73316 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.38
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5