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

• ChemBase编号: 461291
• 分子式: C18H19ClFN3O
• 平均质量: 347.8143632
• 单一同位素质量: 347.12006814
• SMILES: N1(C(=O)c2c(c(ccc2F)C)Cl)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1c(F)ccc(c1Cl)C)C
• InChI: InChI=1S/C18H19ClFN3O/c1-10(2)6-15-21-7-12-8-23(9-14(12)22-15)18(24)16-13(20)5-4-11(3)17(16)19/h4-5,7,10H,6,8-9H2,1-3H3
• InChIKey: ZLOQDOPFYZCODL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chloro-6-fluoro-3-methylbenzoyl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 6-(2-chloro-6-fluoro-3-methylbenzoyl)-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 6-(2-chloro-6-fluoro-3-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): 4.034147
• LogD (pH = 7.4): 4.034213
• Log P: 4.034214
• 摩尔折射率: 92.7024 cm^3
• 极化性: 34.563778 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: 1.72
• LOG S: -3.21
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3