2,6-dimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}quinoline-4-carboxamide

• ChemBase编号: 727613
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(nc(cs1)CNC(=O)c1c2c(nc(c1)C)ccc(c2)C)N1CCCC1
• Canonical SMILES: O=C(c1cc(C)nc2c1cc(C)cc2)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C20H22N4OS/c1-13-5-6-18-16(9-13)17(10-14(2)22-18)19(25)21-11-15-12-26-20(23-15)24-7-3-4-8-24/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,21,25)
• InChIKey: XVAHNCNITQWXOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}quinoline-4-carboxamide
• 别名: 2,6-dimethyl-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.993069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5069392
• LogD (pH = 7.4): 3.5127628
• Log P: 3.5128374
• 摩尔折射率: 104.3288 cm^3
• 极化性: 40.279087 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.0
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4