5-methoxy-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}furan-2-carboxamide

• ChemBase编号: 632752
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: c1(oc(cc1)OC)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: COc1ccc(o1)C(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C15H18N4O4/c1-21-14-3-2-12(23-14)15(20)16-9-11-8-13(18-10-17-11)19-4-6-22-7-5-19/h2-3,8,10H,4-7,9H2,1H3,(H,16,20)
• InChIKey: JZYVDKPYDXZXKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-methoxy-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}furan-2-carboxamide
• 别名: 5-methoxy-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.828445
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.38090104
• LogD (pH = 7.4): 0.40554044
• Log P: 0.40586415
• 摩尔折射率: 82.7118 cm^3
• 极化性: 30.77856 Å^3
• 极化表面积: 89.72 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: 6
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.3
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 5