4-hydroxy-2-methyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 636237
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCC(c1oc(cc1)C)N1CCOCC1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCC(c1ccc(o1)C)N1CCOCC1
• InChI: InChI=1S/C17H22N4O4/c1-11-3-4-15(25-11)14(21-5-7-24-8-6-21)10-19-16(22)13-9-18-12(2)20-17(13)23/h3-4,9,14H,5-8,10H2,1-2H3,(H,19,22)(H,18,20,23)
• InChIKey: CLKNQKJBKIQWIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-methyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-methyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-methyl-N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.945899
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0306708
• LogD (pH = 7.4): 1.2676705
• Log P: 1.2718551
• 摩尔折射率: 92.5332 cm^3
• 极化性: 34.588875 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: -0.33
• LOG S: -2.75
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 5