1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 689589
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: N1(C(=O)CCn2c(ncc2)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)CCn1ccnc1C
• InChI: InChI=1S/C17H23N5O/c1-12-18-6-8-21(12)7-5-15(23)22-10-13-9-19-16(17(2,3)4)20-14(13)11-22/h6,8-9H,5,7,10-11H2,1-4H3
• InChIKey: MDUPOMLYWUCHSJ-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}-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(2-methylimidazol-1-yl)propan-1-one
• 别名: 2-tert-butyl-6-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-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): 0.5532093
• LogD (pH = 7.4): 1.40441
• Log P: 1.654692
• 摩尔折射率: 88.3859 cm^3
• 极化性: 33.686325 Å^3
• 极化表面积: 63.91 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: 0.04
• LOG S: -2.83
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4