2-ethyl-6-[5-(oxolan-2-yl)thiophene-2-carbonyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 628786
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: N1(C(=O)c2sc(cc2)C2OCCC2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C17H19N3O2S/c1-2-16-18-8-11-9-20(10-12(11)19-16)17(21)15-6-5-14(23-15)13-4-3-7-22-13/h5-6,8,13H,2-4,7,9-10H2,1H3
• InChIKey: KVBIQMZXXGGGOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-[5-(oxolan-2-yl)thiophene-2-carbonyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-ethyl-6-[5-(oxolan-2-yl)thiophene-2-carbonyl]-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-ethyl-6-{[5-(tetrahydrofuran-2-yl)-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): 2.4275246
• LogD (pH = 7.4): 2.4276028
• Log P: 2.4276037
• 摩尔折射率: 88.9427 cm^3
• 极化性: 33.554485 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.37
• LOG S: -1.92
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3