2-tert-butyl-6-(3,5-difluoro-4-methoxybenzoyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 683311
• 分子式: C18H19F2N3O2
• 平均质量: 347.3591664
• 单一同位素质量: 347.1445333
• SMILES: N1(C(=O)c2cc(c(c(c2)F)OC)F)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: COc1c(F)cc(cc1F)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H19F2N3O2/c1-18(2,3)17-21-7-11-8-23(9-14(11)22-17)16(24)10-5-12(19)15(25-4)13(20)6-10/h5-7H,8-9H2,1-4H3
• InChIKey: HUXYTOIONTVSDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-(3,5-difluoro-4-methoxybenzoyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-tert-butyl-6-(3,5-difluoro-4-methoxybenzoyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-tert-butyl-6-(3,5-difluoro-4-methoxybenzoyl)-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): 3.3194752
• LogD (pH = 7.4): 3.3195107
• Log P: 3.3195112
• 摩尔折射率: 89.4619 cm^3
• 极化性: 33.15549 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.23
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3