N-(1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-oxopropan-2-yl)methanesulfonamide

• ChemBase编号: 603244
• 分子式: C12H18N4O3S
• 平均质量: 298.36132
• 单一同位素质量: 298.10996146
• SMILES: N1(C(=O)C(NS(=O)(=O)C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C(NS(=O)(=O)C)C
• InChI: InChI=1S/C12H18N4O3S/c1-4-11-13-5-9-6-16(7-10(9)14-11)12(17)8(2)15-20(3,18)19/h5,8,15H,4,6-7H2,1-3H3
• InChIKey: KMMFLXPEMYMZKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-oxopropan-2-yl)methanesulfonamide
• IUPAC传统名: N-(1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-oxopropan-2-yl)methanesulfonamide
• 别名: N-[2-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-1-methyl-2-oxoethyl]methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.123884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51353616
• LogD (pH = 7.4): -0.5141965
• Log P: -0.51344675
• 摩尔折射率: 73.7183 cm^3
• 极化性: 29.07778 Å^3
• 极化表面积: 92.26 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: -1.19
• LOG S: -1.67
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 3