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

• ChemBase编号: 859010
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: N1(C(=O)CCn2c(ncc2)CC)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: CCc1nccn1CCC(=O)N1Cc2c(C1)cnc(n2)c1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-2-18-21-9-11-24(18)10-8-19(26)25-13-16-12-22-20(23-17(16)14-25)15-6-4-3-5-7-15/h3-7,9,11-12H,2,8,10,13-14H2,1H3
• InChIKey: APZXGJMZKRNZTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• 别名: 6-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2-phenyl-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): 1.2930478
• LogD (pH = 7.4): 2.169519
• Log P: 2.371456
• 摩尔折射率: 110.0971 cm^3
• 极化性: 38.507877 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.19
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5