2,5-dimethyl-N-[(3-methylpyridin-2-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 492653
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c12c(nc(nc2NCc2ncccc2C)C)oc(n1)C
• Canonical SMILES: Cc1nc(NCc2ncccc2C)c2c(n1)oc(n2)C
• InChI: InChI=1S/C14H15N5O/c1-8-5-4-6-15-11(8)7-16-13-12-14(18-9(2)17-13)20-10(3)19-12/h4-6H,7H2,1-3H3,(H,16,17,18)
• InChIKey: HVGBGTGYHFTQBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[(3-methylpyridin-2-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-[(3-methylpyridin-2-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-[(3-methylpyridin-2-yl)methyl][1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 14.654776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9273694
• LogD (pH = 7.4): 1.9330834
• Log P: 1.9331567
• 摩尔折射率: 75.8871 cm^3
• 极化性: 28.354086 Å^3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.1
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 3