3-(3-methoxy-4-methylphenyl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one

• ChemBase编号: 548261
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)CCc2cc(c(cc2)C)OC)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: COc1cc(CCC(=O)N2Cc3c(C2)cnc(n3)CC(C)C)ccc1C
• InChI: InChI=1S/C21H27N3O2/c1-14(2)9-20-22-11-17-12-24(13-18(17)23-20)21(25)8-7-16-6-5-15(3)19(10-16)26-4/h5-6,10-11,14H,7-9,12-13H2,1-4H3
• InChIKey: SAYUCWHVVXLXSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxy-4-methylphenyl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one
• IUPAC传统名: 3-(3-methoxy-4-methylphenyl)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one
• 别名: 2-isobutyl-6-[3-(3-methoxy-4-methylphenyl)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): 3.6236305
• LogD (pH = 7.4): 3.623697
• Log P: 3.623698
• 摩尔折射率: 102.7968 cm^3
• 极化性: 39.38317 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.22
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6