2-[(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amino]-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase编号: 859104
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c12nc(cn1ccs2)C(NCC(=O)N1c2c(cc(cc2)C)CCC1)C
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CNC(c1cn2c(n1)scc2)C
• InChI: InChI=1S/C19H22N4OS/c1-13-5-6-17-15(10-13)4-3-7-23(17)18(24)11-20-14(2)16-12-22-8-9-25-19(22)21-16/h5-6,8-10,12,14,20H,3-4,7,11H2,1-2H3
• InChIKey: DSEPUKNNPLXEDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amino]-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC传统名: 2-[(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amino]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
• 别名: (1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)[2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]amine

理论计算性质

JChem

• Acid pKa: 17.617851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1212645
• LogD (pH = 7.4): 2.5801213
• Log P: 2.7760656
• 摩尔折射率: 111.1617 cm^3
• 极化性: 38.20778 Å^3
• 极化表面积: 49.64 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: 2.97
• LOG S: -4.32
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4