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

• ChemBase编号: 499050
• 分子式: C18H20ClN3O
• 平均质量: 329.8239
• 单一同位素质量: 329.12948996
• SMILES: N1(C(=O)c2cc(c(cc2)C)Cl)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1ccc(c(c1)Cl)C)C
• InChI: InChI=1S/C18H20ClN3O/c1-11(2)6-17-20-8-14-9-22(10-16(14)21-17)18(23)13-5-4-12(3)15(19)7-13/h4-5,7-8,11H,6,9-10H2,1-3H3
• InChIKey: IRMBJRTWXJDTQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.887176
• LogD (pH = 7.4): 3.8872423
• Log P: 3.8872433
• 摩尔折射率: 92.486 cm^3
• 极化性: 34.83605 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.5
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3