2-(ethylamino)-N,4-dimethyl-N-(quinolin-5-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 539967
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)ccc2)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N(Cc1cccc2c1cccn2)C)C
• InChI: InChI=1S/C18H20N4OS/c1-4-19-18-21-12(2)16(24-18)17(23)22(3)11-13-7-5-9-15-14(13)8-6-10-20-15/h5-10H,4,11H2,1-3H3,(H,19,21)
• InChIKey: TVESJSMNSIBSSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N,4-dimethyl-N-(quinolin-5-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N,4-dimethyl-N-(quinolin-5-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: 2-(ethylamino)-N,4-dimethyl-N-(5-quinolinylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.341719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.571539
• LogD (pH = 7.4): 2.5895693
• Log P: 2.5898044
• 摩尔折射率: 97.4634 cm^3
• 极化性: 37.4101 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.9
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5