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

• ChemBase编号: 371033
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12n(c(CC(=O)N3Cc4c(nc(nc4)CC(C)C)C3)cn1)cccc2C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Cc1cnc2n1cccc2C)C
• InChI: InChI=1S/C20H23N5O/c1-13(2)7-18-21-9-15-11-24(12-17(15)23-18)19(26)8-16-10-22-20-14(3)5-4-6-25(16)20/h4-6,9-10,13H,7-8,11-12H2,1-3H3
• InChIKey: MNWLUDUVNVCFPW-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-(2-methylpropyl)-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-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethanone
• 别名: 2-isobutyl-6-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4013239
• LogD (pH = 7.4): 2.1910756
• Log P: 2.2434595
• 摩尔折射率: 101.4885 cm^3
• 极化性: 37.98045 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.11
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4