6-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 769910
• 分子式: C20H16N6O
• 平均质量: 356.38064
• 单一同位素质量: 356.13855916
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C20H16N6O/c1-13-16(10-21-18-7-8-23-26(13)18)20(27)25-11-15-9-22-19(24-17(15)12-25)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
• InChIKey: DBXRCFKFIBNZEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 6-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 6-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.217454
• LogD (pH = 7.4): 2.217509
• Log P: 2.2175097
• 摩尔折射率: 122.5155 cm^3
• 极化性: 38.013767 Å^3
• 极化表面积: 76.28 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: 1.16
• LOG S: -2.79
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 2