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

• ChemBase编号: 593377
• 分子式: C10H15N5O3S
• 平均质量: 285.3228
• 单一同位素质量: 285.08956037
• SMILES: S(=O)(=O)(N(CCNc1c2nc(oc2ncn1)C)C)C
• Canonical SMILES: Cc1oc2c(n1)c(NCCN(S(=O)(=O)C)C)ncn2
• InChI: InChI=1S/C10H15N5O3S/c1-7-14-8-9(12-6-13-10(8)18-7)11-4-5-15(2)19(3,16)17/h6H,4-5H2,1-3H3,(H,11,12,13)
• InChIKey: WJLOFAZFTQYLMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)ethyl]methanesulfonamide
• IUPAC传统名: N-methyl-N-[2-({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)ethyl]methanesulfonamide
• 别名: N-methyl-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: 15.831205
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3055726
• LogD (pH = 7.4): -1.3053082
• Log P: -1.3053049
• 摩尔折射率: 70.1793 cm^3
• 极化性: 27.090647 Å^3
• 极化表面积: 101.22 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: 1
• Log P: -0.25
• LOG S: -2.69
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 4