2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one

• ChemBase编号: 542080
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: c12n(c(CC(=O)N3Cc4c(nc(nc4)c4ccccc4)C3)cn1)cccc2C
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)c1ccccc1)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C22H19N5O/c1-15-6-5-9-27-18(12-24-22(15)27)10-20(28)26-13-17-11-23-21(25-19(17)14-26)16-7-3-2-4-8-16/h2-9,11-12H,10,13-14H2,1H3
• InChIKey: HMDWRRRJGCUFAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethanone
• 别名: 6-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8675737
• LogD (pH = 7.4): 2.657276
• Log P: 2.709659
• 摩尔折射率: 118.4987 cm^3
• 极化性: 40.96974 Å^3
• 极化表面积: 63.39 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.07
• 极化表面积: 63.39 Å^2