2,3-dimethyl-6-(2-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}acetyl)-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 688144
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)Cn1c(=O)c2n(cn1)ccc2)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C16H16N6O3/c1-10-18-12-7-21(6-11(12)15(24)19(10)2)14(23)8-22-16(25)13-4-3-5-20(13)9-17-22/h3-5,9H,6-8H2,1-2H3
• InChIKey: FPMPNCUVZVLZLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.502402
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9304729
• LogD (pH = 7.4): -1.9303291
• Log P: -1.9303272
• 摩尔折射率: 89.1205 cm^3
• 极化性: 32.687767 Å^3
• 极化表面积: 90.58 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: 5
• 质子供体: 0
• Log P: -0.63
• LOG S: -2.45
• 极化表面积: 94.5 Å^2
• 可自由旋转的化学键: 2