N-[(2Z)-6-methyl-4-oxo-1,2,3,4-tetrahydropyrimidin-2-ylidene]-1,2,3,4-tetrahydroquinoline-1-carboximidamide

• ChemBase编号: 60901
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c\1(=N/C(=N)N2c3c(CCC2)cccc3)/[nH]c(=O)cc([nH]1)C
• Canonical SMILES: N=C(N1CCCc2c1cccc2)/N=c\1/[nH]c(C)cc(=O)[nH]1
• InChI: InChI=1S/C15H17N5O/c1-10-9-13(21)18-15(17-10)19-14(16)20-8-4-6-11-5-2-3-7-12(11)20/h2-3,5,7,9H,4,6,8H2,1H3,(H3,16,17,18,19,21)
• InChIKey: ROBNWQBUCKEUBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2Z)-6-methyl-4-oxo-1,2,3,4-tetrahydropyrimidin-2-ylidene]-1,2,3,4-tetrahydroquinoline-1-carboximidamide
• IUPAC传统名: N-[(2Z)-4-methyl-6-oxo-1,3-dihydropyrimidin-2-ylidene]-3,4-dihydro-2H-quinoline-1-carboximidamide
• 别名: N-[(2Z)-6-Methyl-4-oxo-3,4-dihydropyrimidin-2(1H)-ylidene]-3,4-dihydroquinoline-1(2H)-carboximidamid

登记号

• MDL号: MFCD19103559
• PubChem SID: 162026642
• PubChem CID: 56760843

理论计算性质

• Acid pKa: 11.521961
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.764936
• LogD (pH = 7.4): -0.665801
• Log P: 1.3441665
• 摩尔折射率: 93.1606 cm^3
• 极化性: 30.06394 Å^3
• 极化表面积: 80.58 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false