N-{[6-(morpholin-4-yl)pyridin-3-yl]methyl}-1H-imidazole-1-carboxamide

• ChemBase编号: 256240
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: n1(C(=O)NCc2cnc(N3CCOCC3)cc2)cncc1
• Canonical SMILES: O=C(n1cncc1)NCc1ccc(nc1)N1CCOCC1
• InChI: InChI=1S/C14H17N5O2/c20-14(19-4-3-15-11-19)17-10-12-1-2-13(16-9-12)18-5-7-21-8-6-18/h1-4,9,11H,5-8,10H2,(H,17,20)
• InChIKey: SKJRIBVHEKGAQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyridin-3-yl]methyl}-1H-imidazole-1-carboxamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyridin-3-yl]methyl}imidazole-1-carboxamide
• 别名: N-[(6-morpholin-4-ylpyridin-3-yl)methyl]-1H-imidazole-1-carboxamide

登记号

• MDL号: MFCD10686818
• PubChem SID: 164312150
• PubChem CID: 28819449

理论计算性质

• Acid pKa: 15.290442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5671672
• LogD (pH = 7.4): 0.03644926
• Log P: 0.055517063
• 摩尔折射率: 78.1288 cm^3
• 极化性: 29.20897 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.903

产品相关信息

• 纯度: 95%