({2-[(2-chloroprop-2-en-1-yl)oxy]-7-(methylsulfanyl)quinolin-3-yl}methyl)[(5-methylpyrazin-2-yl)methyl]amine

• ChemBase编号: 430841
• 分子式: C20H21ClN4OS
• 平均质量: 400.92494
• 单一同位素质量: 400.11245999
• SMILES: n1c(c(cc2c1cc(SC)cc2)CNCc1ncc(nc1)C)OCC(=C)Cl
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CNCc1cnc(cn1)C)OCC(=C)Cl
• InChI: InChI=1S/C20H21ClN4OS/c1-13(21)12-26-20-16(9-22-10-17-11-23-14(2)8-24-17)6-15-4-5-18(27-3)7-19(15)25-20/h4-8,11,22H,1,9-10,12H2,2-3H3
• InChIKey: MFAQKEQICLWDDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[(2-chloroprop-2-en-1-yl)oxy]-7-(methylsulfanyl)quinolin-3-yl}methyl)[(5-methylpyrazin-2-yl)methyl]amine
• IUPAC传统名: ({2-[(2-chloroprop-2-en-1-yl)oxy]-7-(methylsulfanyl)quinolin-3-yl}methyl)[(5-methylpyrazin-2-yl)methyl]amine
• 别名: 1-[2-[(2-chloro-2-propen-1-yl)oxy]-7-(methylthio)-3-quinolinyl]-N-[(5-methyl-2-pyrazinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8587862
• LogD (pH = 7.4): 3.1160061
• Log P: 3.224236
• 摩尔折射率: 111.0099 cm^3
• 极化性: 44.386925 Å^3
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -5.76
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 7