2,3-dimethyl-6-(3-phenyl-1H-pyrazole-4-carbonyl)-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 520212
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c12c(=O)n(c(nc1CN(C(=O)c1c(n[nH]c1)c1ccccc1)C2)C)C
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C18H17N5O2/c1-11-20-15-10-23(9-14(15)17(24)22(11)2)18(25)13-8-19-21-16(13)12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3,(H,19,21)
• InChIKey: VOWOHKMFKKJGRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.746446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6301547
• LogD (pH = 7.4): 0.62999177
• Log P: 0.63018626
• 摩尔折射率: 94.5998 cm^3
• 极化性: 35.89311 Å^3
• 极化表面积: 81.66 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: 0.58
• LOG S: -2.14
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2