1,5-dimethyl-4-({2-methyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}methyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 636822
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1Cc2c(nc([nH]c2=O)C)C1
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)[nH]1)Cc1c(=O)n(n(c1C)C)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-12-15(19(26)24(22(12)3)14-7-5-4-6-8-14)9-23-10-16-17(11-23)20-13(2)21-18(16)25/h4-8H,9-11H2,1-3H3,(H,20,21,25)
• InChIKey: VQNSJGJWVZHVAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-({2-methyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}methyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-({2-methyl-4-oxo-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}methyl)-2-phenylpyrazol-3-one
• 别名: 6-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-2-methyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.190553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1079525
• LogD (pH = 7.4): -0.20706221
• Log P: -0.15949003
• 摩尔折射率: 100.5971 cm^3
• 极化性: 37.397594 Å^3
• 极化表面积: 68.25 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.51
• 极化表面积: 75.92 Å^2
• 可自由旋转的化学键: 3