6-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 438578
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: N1(C(=O)c2sc3c(c2)CCCCC3)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C18H21N3OS/c1-2-17-19-9-13-10-21(11-14(13)20-17)18(22)16-8-12-6-4-3-5-7-15(12)23-16/h8-9H,2-7,10-11H2,1H3
• InChIKey: IHOHYQASZRGRIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 6-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-ethyl-6-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-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): 3.9695902
• LogD (pH = 7.4): 3.9696684
• Log P: 3.9696693
• 摩尔折射率: 92.4016 cm^3
• 极化性: 34.513702 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: 2.65
• LOG S: -3.85
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2