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

• ChemBase编号: 427410
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: N1(c2c(cc(cc2)C)CCC1)C(=O)CNCc1nc(sc1)c1nccnc1
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CNCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C20H21N5OS/c1-14-4-5-18-15(9-14)3-2-8-25(18)19(26)12-22-10-16-13-27-20(24-16)17-11-21-6-7-23-17/h4-7,9,11,13,22H,2-3,8,10,12H2,1H3
• InChIKey: CEXNCVNXICOSIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-({[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}amino)ethan-1-one
• IUPAC传统名: 1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-({[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}amino)ethanone
• 别名: 2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxo-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 17.624374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6552061
• LogD (pH = 7.4): 1.9129691
• Log P: 2.021365
• 摩尔折射率: 114.8376 cm^3
• 极化性: 41.00429 Å^3
• 极化表面积: 71.01 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.77
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5