3-({[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}amino)-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase编号: 409541
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: N1(C(=O)CCNCc2nc(sc2)c2ncccn2)c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCNCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C20H21N5OS/c26-18(25-12-3-6-15-5-1-2-7-17(15)25)8-11-21-13-16-14-27-20(24-16)19-22-9-4-10-23-19/h1-2,4-5,7,9-10,14,21H,3,6,8,11-13H2
• InChIKey: PTGSCLWALLUFOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 126.1208 cm^3
• 极化性: 40.42267 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 19.948442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47933093
• LogD (pH = 7.4): 2.1470432
• Log P: 2.5576851

Provided by Chembridge

• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.6