N-[2-({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)ethyl]methanesulfonamide

• ChemBase编号: 736807
• 分子式: C9H13N5O3S
• 平均质量: 271.29622
• 单一同位素质量: 271.0739103
• SMILES: c12nc(oc1ncnc2NCCNS(=O)(=O)C)C
• Canonical SMILES: Cc1oc2c(n1)c(NCCNS(=O)(=O)C)ncn2
• InChI: InChI=1S/C9H13N5O3S/c1-6-14-7-8(11-5-12-9(7)17-6)10-3-4-13-18(2,15)16/h5,13H,3-4H2,1-2H3,(H,10,11,12)
• InChIKey: DLTFGAYJVUZBCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.423941
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5292492
• LogD (pH = 7.4): -1.5290207
• Log P: -1.5289809
• 摩尔折射率: 65.2826 cm^3
• 极化性: 25.269659 Å^3
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.4
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 4