2-ethyl-6-(3-methoxy-2-methylbenzoyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 319147
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: N1(C(=O)c2c(c(OC)ccc2)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cccc(c1C)OC
• InChI: InChI=1S/C17H19N3O2/c1-4-16-18-8-12-9-20(10-14(12)19-16)17(21)13-6-5-7-15(22-3)11(13)2/h5-8H,4,9-10H2,1-3H3
• InChIKey: KGTVFDMSAAZJEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-(3-methoxy-2-methylbenzoyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-ethyl-6-(3-methoxy-2-methylbenzoyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-ethyl-6-(3-methoxy-2-methylbenzoyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

Provided by Chembridge

• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.32

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): 2.3987217
• LogD (pH = 7.4): 2.3988
• Log P: 2.3988008
• 摩尔折射率: 84.9948 cm^3
• 极化性: 31.80555 Å^3
• 极化表面积: 55.32 Å^2