2-methoxy-1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one

• ChemBase编号: 413110
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: N1(Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1Cc2c(C1)cnc(n2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C17H19N3O3/c1-22-11-17(21)20-9-13-8-18-16(19-15(13)10-20)7-12-3-5-14(23-2)6-4-12/h3-6,8H,7,9-11H2,1-2H3
• InChIKey: FHBUVZRFAOMBAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethanone
• 别名: 6-(methoxyacetyl)-2-(4-methoxybenzyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.732933
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0969263
• LogD (pH = 7.4): 1.096942
• Log P: 1.0969422
• 摩尔折射率: 85.8315 cm^3
• 极化性: 32.799133 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 0.49
• LOG S: -1.9
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5