4-hydroxy-2-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)quinoline-6-carboxamide

• ChemBase编号: 405664
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c12c(nc(cc2O)CN(Cc2nc(cs2)C)C)ccc(c1)C(=O)N
• Canonical SMILES: CN(Cc1scc(n1)C)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C17H18N4O2S/c1-10-9-24-16(19-10)8-21(2)7-12-6-15(22)13-5-11(17(18)23)3-4-14(13)20-12/h3-6,9H,7-8H2,1-2H3,(H2,18,23)(H,20,22)
• InChIKey: BJJZRLIAKMFAGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)quinoline-6-carboxamide
• 别名: 4-hydroxy-2-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)quinoline-6-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.43
• LOG S: -3.77
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 92.7986 cm^3
• 极化性: 36.55149 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.592986
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.019429
• LogD (pH = 7.4): 1.2806299
• Log P: 1.2886466