1-[4-(2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethoxy)phenyl]propan-1-one

• ChemBase编号: 333876
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)COc2ccc(C(=O)CC)cc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C21H25N3O3/c1-5-18(25)14-6-8-16(9-7-14)27-13-19(26)24-11-15-10-22-20(21(2,3)4)23-17(15)12-24/h6-10H,5,11-13H2,1-4H3
• InChIKey: CJPBDZOXSKYGKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethoxy)phenyl]propan-1-one
• IUPAC传统名: 1-[4-(2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethoxy)phenyl]propan-1-one
• 别名: 1-{4-[2-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethoxy]phenyl}propan-1-one

理论计算性质

JChem

• Acid pKa: 16.329113
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1005096
• LogD (pH = 7.4): 3.1005452
• Log P: 3.1005456
• 摩尔折射率: 102.8872 cm^3
• 极化性: 39.517086 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.27
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 6