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

• ChemBase编号: 693522
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1Cc2c(=O)n(c(nc2C1)C)C
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)n1C)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C20H18N6O/c1-13-22-17-12-25(11-15(17)20(27)24(13)2)19-10-16(14-6-4-3-5-7-14)23-18-8-9-21-26(18)19/h3-10H,11-12H2,1-2H3
• InChIKey: IZZSQXVRSDOEDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2,3-dimethyl-6-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2,3-dimethyl-6-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-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): 1.9050311
• LogD (pH = 7.4): 1.905071
• Log P: 1.9050715
• 摩尔折射率: 113.4381 cm^3
• 极化性: 39.441093 Å^3
• 极化表面积: 66.1 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: 0
• Log P: 1.73
• LOG S: -3.29
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 2