1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one

• ChemBase编号: 325917
• 分子式: C14H17N5OS2
• 平均质量: 335.44768
• 单一同位素质量: 335.08745219
• SMILES: N1(C(=O)CCSc2sc(nn2)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CCSc1nnc(s1)C
• InChI: InChI=1S/C14H17N5OS2/c1-3-12-15-6-10-7-19(8-11(10)16-12)13(20)4-5-21-14-18-17-9(2)22-14/h6H,3-5,7-8H2,1-2H3
• InChIKey: UAKQEGPUGZDWIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
• IUPAC传统名: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
• 别名: 2-ethyl-6-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propanoyl}-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): 1.2080464
• LogD (pH = 7.4): 1.2081273
• Log P: 1.2081282
• 摩尔折射率: 89.0715 cm^3
• 极化性: 33.240356 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.38
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5