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

• ChemBase编号: 393773
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: N1(C(=O)c2c(c(OC)ccc2)C)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)c1cccc(c1C)OC
• InChI: InChI=1S/C23H23N3O3/c1-15-19(5-4-6-21(15)29-3)23(27)26-13-17-12-24-22(25-20(17)14-26)11-16-7-9-18(28-2)10-8-16/h4-10,12H,11,13-14H2,1-3H3
• InChIKey: MGVUHUUVFBMJRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3598485
• LogD (pH = 7.4): 3.359864
• Log P: 3.3598642
• 摩尔折射率: 111.553 cm^3
• 极化性: 42.06847 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: 2.27
• LOG S: -3.98
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5