2,3-dimethyl-6-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 831375
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1Cc2c(=O)n(c(nc2C1)C)C
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)n1C)C(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C15H18N6O2/c1-9-16-11-8-20(7-10(11)14(22)19(9)2)15(23)13-18-17-12-5-3-4-6-21(12)13/h3-8H2,1-2H3
• InChIKey: BLNSFQGXDUJXRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2,3-dimethyl-6-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2,3-dimethyl-6-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3902082
• LogD (pH = 7.4): -1.3901387
• Log P: -1.3901378
• 摩尔折射率: 85.6301 cm^3
• 极化性: 30.658052 Å^3
• 极化表面积: 83.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.74
• LOG S: -2.17
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 1