N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 656996
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(C(=O)NCc2nc(nc(c2)O)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: Oc1cc(CNC(=O)c2coc(c2)CN2CCOCC2)nc(n1)C
• InChI: InChI=1S/C16H20N4O4/c1-11-18-13(7-15(21)19-11)8-17-16(22)12-6-14(24-10-12)9-20-2-4-23-5-3-20/h6-7,10H,2-5,8-9H2,1H3,(H,17,22)(H,18,19,21)
• InChIKey: HETLWTJMAGZJJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 11.9519
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.16386797
• LogD (pH = 7.4): 0.48862317
• Log P: 0.4948436
• 摩尔折射率: 87.7147 cm^3
• 极化性: 32.82732 Å^3
• 极化表面积: 100.72 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: 7
• 质子供体: 2
• Log P: -1.79
• LOG S: -1.41
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 5