2-ethyl-6-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 849309
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC)C2)c2c(sc1)CCCC2
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C17H19N3OS/c1-2-16-18-7-11-8-20(9-14(11)19-16)17(21)13-10-22-15-6-4-3-5-12(13)15/h7,10H,2-6,8-9H2,1H3
• InChIKey: VNXQUWONCZRGGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-ethyl-6-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-ethyl-6-(4,5,6,7-tetrahydro-1-benzothien-3-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): 3.3757544
• LogD (pH = 7.4): 3.3758326
• Log P: 3.3758335
• 摩尔折射率: 88.0165 cm^3
• 极化性: 32.671272 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: 1.89
• LOG S: -3.1
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2