5-{[(6-methoxypyrimidin-4-yl)amino]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 862194
• 分子式: C12H14N4O3
• 平均质量: 262.26456
• 单一同位素质量: 262.10659033
• SMILES: c1(oc(cc1)CNc1ncnc(c1)OC)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CNc1ncnc(c1)OC
• InChI: InChI=1S/C12H14N4O3/c1-13-12(17)9-4-3-8(19-9)6-14-10-5-11(18-2)16-7-15-10/h3-5,7H,6H2,1-2H3,(H,13,17)(H,14,15,16)
• InChIKey: NDDJHADIZNFQCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(6-methoxypyrimidin-4-yl)amino]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{[(6-methoxypyrimidin-4-yl)amino]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-{[(6-methoxypyrimidin-4-yl)amino]methyl}-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.805995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24917649
• LogD (pH = 7.4): 0.3316326
• Log P: 0.33279464
• 摩尔折射率: 70.8624 cm^3
• 极化性: 25.26843 Å^3
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.8
• LOG S: -1.79
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 5