2-tert-butyl-6-(3-methyl-1-benzothiophene-2-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 538977
• 分子式: C20H21N3OS
• 平均质量: 351.46524
• 单一同位素质量: 351.14053331
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)C(C)(C)C)C2)sc2c(c1C)cccc2
• Canonical SMILES: O=C(c1sc2c(c1C)cccc2)N1Cc2c(C1)nc(nc2)C(C)(C)C
• InChI: InChI=1S/C20H21N3OS/c1-12-14-7-5-6-8-16(14)25-17(12)18(24)23-10-13-9-21-19(20(2,3)4)22-15(13)11-23/h5-9H,10-11H2,1-4H3
• InChIKey: BMOYLZANKBXRDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-(3-methyl-1-benzothiophene-2-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-tert-butyl-6-(3-methyl-1-benzothiophene-2-carbonyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-tert-butyl-6-[(3-methyl-1-benzothien-2-yl)carbonyl]-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): 4.754322
• LogD (pH = 7.4): 4.754358
• Log P: 4.7543583
• 摩尔折射率: 100.7313 cm^3
• 极化性: 39.142914 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.61
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2