6-(3-chloro-5-methoxybenzoyl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 551855
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: N1(C(=O)c2cc(cc(c2)OC)Cl)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: COc1cc(Cl)cc(c1)C(=O)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C18H20ClN3O2/c1-11(2)4-17-20-8-13-9-22(10-16(13)21-17)18(23)12-5-14(19)7-15(6-12)24-3/h5-8,11H,4,9-10H2,1-3H3
• InChIKey: YQYCFVZDGBFUKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chloro-5-methoxybenzoyl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 6-(3-chloro-5-methoxybenzoyl)-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 6-(3-chloro-5-methoxybenzoyl)-2-isobutyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1912851
• LogD (pH = 7.4): 3.1913514
• Log P: 3.1913521
• 摩尔折射率: 93.908 cm^3
• 极化性: 35.612183 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.91
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4