2,3-dimethyl-6-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 547749
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c12c(=O)n(c(nc1CN(C2)Cc1nn2c(c1)CNCC2)C)C
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)n1C)Cc1cc2n(n1)CCNC2
• InChI: InChI=1S/C15H20N6O/c1-10-17-14-9-20(8-13(14)15(22)19(10)2)7-11-5-12-6-16-3-4-21(12)18-11/h5,16H,3-4,6-9H2,1-2H3
• InChIKey: AGGSGEJIHDSPRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2,3-dimethyl-6-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2,3-dimethyl-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-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: 1
• LogD (pH = 5.5): -3.4571636
• LogD (pH = 7.4): -1.6760051
• Log P: -1.2475121
• 摩尔折射率: 95.3568 cm^3
• 极化性: 31.722687 Å^3
• 极化表面积: 65.76 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: 1
• Log P: -0.99
• LOG S: -1.85
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 2