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

• ChemBase编号: 834454
• 分子式: C14H15N5O3
• 平均质量: 301.3006
• 单一同位素质量: 301.11748937
• SMILES: c12c(nc(nc2NCc2oc(C(=O)NC)cc2)C)oc(n1)C
• Canonical SMILES: CNC(=O)c1ccc(o1)CNc1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C14H15N5O3/c1-7-17-12(11-14(18-7)21-8(2)19-11)16-6-9-4-5-10(22-9)13(20)15-3/h4-5H,6H2,1-3H3,(H,15,20)(H,16,17,18)
• InChIKey: WKDYLJIEGFHVOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.720739
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45248255
• LogD (pH = 7.4): 0.45248923
• Log P: 0.4524895
• 摩尔折射率: 79.7685 cm^3
• 极化性: 29.124706 Å^3
• 极化表面积: 106.08 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: -0.37
• LOG S: -2.37
• 极化表面积: 106.08 Å^2
• 可自由旋转的化学键: 4