2-methyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 759404
• 分子式: C13H16N6OS
• 平均质量: 304.37074
• 单一同位素质量: 304.11063016
• SMILES: c12nc(oc1ncnc2NCCSCc1c(nc[nH]1)C)C
• Canonical SMILES: Cc1nc2c(o1)ncnc2NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C13H16N6OS/c1-8-10(16-6-15-8)5-21-4-3-14-12-11-13(18-7-17-12)20-9(2)19-11/h6-7H,3-5H2,1-2H3,(H,15,16)(H,14,17,18)
• InChIKey: PHQRBGZGMUKLMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2-methyl-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2-methyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 14.150482
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.63486946
• LogD (pH = 7.4): 0.094781324
• Log P: 0.14417559
• 摩尔折射率: 83.6535 cm^3
• 极化性: 31.075708 Å^3
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.92
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 6