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

• ChemBase编号: 752753
• 分子式: C13H16N6OS
• 平均质量: 304.37074
• 单一同位素质量: 304.11063016
• SMILES: c12c(onc2C)ncnc1NCCSCc1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1CSCCNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C13H16N6OS/c1-8-10(16-6-15-8)5-21-4-3-14-12-11-9(2)19-20-13(11)18-7-17-12/h6-7H,3-5H2,1-2H3,(H,15,16)(H,14,17,18)
• InChIKey: PAPYEELGDXTCGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.155031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5943384
• LogD (pH = 7.4): 0.13983248
• Log P: 0.18928471
• 摩尔折射率: 84.9089 cm^3
• 极化性: 31.077578 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: 0.82
• LOG S: -2.92
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 6