5-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 781425
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1Cc2c(=O)n(c(nc2C1)C)C
• Canonical SMILES: O=C(c1cc(=O)n([nH]1)c1ccccc1)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C18H17N5O3/c1-11-19-15-10-22(9-13(15)17(25)21(11)2)18(26)14-8-16(24)23(20-14)12-6-4-3-5-7-12/h3-8,20H,9-10H2,1-2H3
• InChIKey: SJWUHNIQIIDKIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.9951987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1826681
• LogD (pH = 7.4): -1.8339355
• Log P: -0.6354706
• 摩尔折射率: 106.4552 cm^3
• 极化性: 35.282185 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.35
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 2