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

• ChemBase编号: 547830
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(nc(cc(n1)C)NCc1oc(C(=O)NC)cc1)c1c(O)cccc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C18H18N4O3/c1-11-9-16(20-10-12-7-8-15(25-12)18(24)19-2)22-17(21-11)13-5-3-4-6-14(13)23/h3-9,23H,10H2,1-2H3,(H,19,24)(H,20,21,22)
• InChIKey: MJSMKZAJKSCWOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.353323
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8330619
• LogD (pH = 7.4): 1.804153
• Log P: 1.9989935
• 摩尔折射率: 106.0692 cm^3
• 极化性: 35.311054 Å^3
• 极化表面积: 100.28 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: 3
• Log P: 1.85
• LOG S: -2.6
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 5