2-(4-{2-methyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}piperidin-1-yl)acetamide

• ChemBase编号: 850222
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c12c(nc([nH]c1=O)C)CN(C2)C(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1Cc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C15H21N5O3/c1-9-17-12-7-20(6-11(12)14(22)18-9)15(23)10-2-4-19(5-3-10)8-13(16)21/h10H,2-8H2,1H3,(H2,16,21)(H,17,18,22)
• InChIKey: HJYRIUUPJPJDHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-methyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}piperidin-1-yl)acetamide
• IUPAC传统名: 2-(4-{2-methyl-4-oxo-3H,5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}piperidin-1-yl)acetamide
• 别名: 2-{4-[(2-methyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.1931715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.3578973
• LogD (pH = 7.4): -2.8574703
• Log P: -2.719218
• 摩尔折射率: 84.2141 cm^3
• 极化性: 31.886988 Å^3
• 极化表面积: 108.1 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: 2
• Log P: -1.23
• LOG S: -1.79
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 3