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

• ChemBase编号: 617437
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC(C)C)C2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1Cc2c(C1)nc(nc2)CC(C)C)C
• InChI: InChI=1S/C17H21N3O2S/c1-10(2)5-15-18-7-12-8-20(9-13(12)19-15)17(21)16-14(22-4)6-11(3)23-16/h6-7,10H,5,8-9H2,1-4H3
• InChIKey: SNPUQMFSOOYMRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-methoxy-5-methylthiophene-2-carbonyl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 6-(3-methoxy-5-methylthiophene-2-carbonyl)-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-isobutyl-6-[(3-methoxy-5-methyl-2-thienyl)carbonyl]-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): 3.211598
• LogD (pH = 7.4): 3.2116642
• Log P: 3.2116652
• 摩尔折射率: 91.0494 cm^3
• 极化性: 34.175056 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.34
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4