4-ethyl-5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,2,3-thiadiazole

• ChemBase编号: 612723
• 分子式: C13H15N5OS
• 平均质量: 289.3561
• 单一同位素质量: 289.09973113
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC)C2)c(nns1)CC
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1snnc1CC
• InChI: InChI=1S/C13H15N5OS/c1-3-9-12(20-17-16-9)13(19)18-6-8-5-14-11(4-2)15-10(8)7-18/h5H,3-4,6-7H2,1-2H3
• InChIKey: WZAJRBGNPKJGDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,2,3-thiadiazole
• IUPAC传统名: 4-ethyl-5-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,2,3-thiadiazole
• 别名: 2-ethyl-6-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.43851
• LogD (pH = 7.4): 1.4385879
• Log P: 1.4385889
• 摩尔折射率: 76.7909 cm^3
• 极化性: 28.152538 Å^3
• 极化表面积: 71.87 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: 5
• 质子供体: 0
• Log P: -0.35
• LOG S: -2.32
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3