2,8-dimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}quinoline-4-carboxamide

• ChemBase编号: 718271
• 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)c(ccc2)C)N1CCCC1
• Canonical SMILES: O=C(c1cc(C)nc2c1cccc2C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C20H22N4OS/c1-13-6-5-7-16-17(10-14(2)22-18(13)16)19(25)21-11-15-12-26-20(23-15)24-8-3-4-9-24/h5-7,10,12H,3-4,8-9,11H2,1-2H3,(H,21,25)
• InChIKey: WQFXTMVDIJUUNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}quinoline-4-carboxamide
• 别名: 2,8-dimethyl-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.039812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5082982
• LogD (pH = 7.4): 3.5127802
• Log P: 3.5128374
• 摩尔折射率: 104.3288 cm^3
• 极化性: 40.280544 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