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

• ChemBase编号: 644392
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: c1(oc(cc1)CNc1ncnc(c1)COC)C(=O)NC
• Canonical SMILES: COCc1ncnc(c1)NCc1ccc(o1)C(=O)NC
• InChI: InChI=1S/C13H16N4O3/c1-14-13(18)11-4-3-10(20-11)6-15-12-5-9(7-19-2)16-8-17-12/h3-5,8H,6-7H2,1-2H3,(H,14,18)(H,15,16,17)
• InChIKey: WRJNOJUNPAKQGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.80631
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16127467
• LogD (pH = 7.4): -0.14692923
• Log P: -0.14674301
• 摩尔折射率: 75.1306 cm^3
• 极化性: 27.10291 Å^3
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.29
• LOG S: -1.75
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6