N-(4-methylphenyl)-2-({2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}amino)propanamide

• ChemBase编号: 445265
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(nc(cs1)CCNC(C(=O)Nc1ccc(cc1)C)C)c1ncccn1
• Canonical SMILES: O=C(C(NCCc1csc(n1)c1ncccn1)C)Nc1ccc(cc1)C
• InChI: InChI=1S/C19H21N5OS/c1-13-4-6-15(7-5-13)23-18(25)14(2)20-11-8-16-12-26-19(24-16)17-21-9-3-10-22-17/h3-7,9-10,12,14,20H,8,11H2,1-2H3,(H,23,25)
• InChIKey: CJILNKABRVEXIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methylphenyl)-2-({2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}amino)propanamide
• IUPAC传统名: N-(4-methylphenyl)-2-({2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}amino)propanamide
• 别名: N-(4-methylphenyl)-2-{[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 13.673108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.63955134
• LogD (pH = 7.4): 2.3913105
• Log P: 3.2891812
• 摩尔折射率: 124.6294 cm^3
• 极化性: 39.15339 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.39
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7