4-[({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)methyl]benzene-1-sulfonamide

• ChemBase编号: 368465
• 分子式: C14H15N5O3S
• 平均质量: 333.3656
• 单一同位素质量: 333.08956037
• SMILES: c12c(nc(nc2NCc2ccc(S(=O)(=O)N)cc2)C)oc(n1)C
• Canonical SMILES: Cc1nc(NCc2ccc(cc2)S(=O)(=O)N)c2c(n1)oc(n2)C
• InChI: InChI=1S/C14H15N5O3S/c1-8-17-13(12-14(18-8)22-9(2)19-12)16-7-10-3-5-11(6-4-10)23(15,20)21/h3-6H,7H2,1-2H3,(H2,15,20,21)(H,16,17,18)
• InChIKey: LEYVVHIEOOHSOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.1783698
• LogD (pH = 7.4): 1.1777805
• Log P: 1.1783847
• 摩尔折射率: 85.6829 cm^3
• 极化性: 32.820164 Å^3
• 极化表面积: 124.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.217273
• 质子受体: 6

Provided by Chembridge

• 质子供体: 2
• Log P: -0.16
• LOG S: -2.64
• 极化表面积: 124.0 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6