2-[(dimethylamino)methyl]-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 784772
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(nc(sc1)CN(C)C)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: CN(Cc1scc(n1)C(=O)NCCN1CCCc2c1cccc2)C
• InChI: InChI=1S/C18H24N4OS/c1-21(2)12-17-20-15(13-24-17)18(23)19-9-11-22-10-5-7-14-6-3-4-8-16(14)22/h3-4,6,8,13H,5,7,9-12H2,1-2H3,(H,19,23)
• InChIKey: BRNXYZPCMFUUBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-[(dimethylamino)methyl]-1,3-thiazole-4-carboxamide
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-2-[(dimethylamino)methyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.26928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6682783
• LogD (pH = 7.4): 2.4732487
• Log P: 2.5009904
• 摩尔折射率: 99.1674 cm^3
• 极化性: 37.139736 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.6
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6