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

• ChemBase编号: 327356
• 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)C(C)(C)C)C3)cn1)cccc2C
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C20H23N5O/c1-13-6-5-7-25-15(10-21-18(13)25)8-17(26)24-11-14-9-22-19(20(2,3)4)23-16(14)12-24/h5-7,9-10H,8,11-12H2,1-4H3
• InChIKey: DZIGDUYMWUEDCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 2-tert-butyl-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): 1.7997612
• LogD (pH = 7.4): 2.5894818
• Log P: 2.6418653
• 摩尔折射率: 101.4144 cm^3
• 极化性: 37.979782 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.95
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3