6-[5-(4-methoxyphenyl)furan-2-carbonyl]-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 610798
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1(C(=O)c2oc(cc2)c2ccc(cc2)OC)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C22H23N3O3/c1-14(2)10-21-23-11-16-12-25(13-18(16)24-21)22(26)20-9-8-19(28-20)15-4-6-17(27-3)7-5-15/h4-9,11,14H,10,12-13H2,1-3H3
• InChIKey: JQGHEEBWRPASOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[5-(4-methoxyphenyl)furan-2-carbonyl]-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 6-[5-(4-methoxyphenyl)furan-2-carbonyl]-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-isobutyl-6-[5-(4-methoxyphenyl)-2-furoyl]-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): 3.2152748
• LogD (pH = 7.4): 3.215341
• Log P: 3.215342
• 摩尔折射率: 106.5078 cm^3
• 极化性: 41.53935 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.22
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5