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

• ChemBase编号: 653232
• 分子式: C22H20FN3O2
• 平均质量: 377.4115032
• 单一同位素质量: 377.15395512
• SMILES: N1(C(=O)c2cc(c(cc2)F)C)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C22H20FN3O2/c1-14-9-16(5-8-19(14)23)22(27)26-12-17-11-24-21(25-20(17)13-26)10-15-3-6-18(28-2)7-4-15/h3-9,11H,10,12-13H2,1-2H3
• InChIKey: ORUZKBYEDKHRBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluoro-3-methylbenzoyl)-2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 6-(4-fluoro-3-methylbenzoyl)-2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 6-(4-fluoro-3-methylbenzoyl)-2-(4-methoxybenzyl)-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): 3.7029033
• LogD (pH = 7.4): 3.7029188
• Log P: 3.702919
• 摩尔折射率: 105.3062 cm^3
• 极化性: 39.215984 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.6
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4