3-(4-methyl-1,3-thiazol-5-yl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}propanamide

• ChemBase编号: 831921
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n1c(c(sc1)CCC(=O)NCCNc1ncccc1C)C
• Canonical SMILES: O=C(CCc1scnc1C)NCCNc1ncccc1C
• InChI: InChI=1S/C15H20N4OS/c1-11-4-3-7-17-15(11)18-9-8-16-14(20)6-5-13-12(2)19-10-21-13/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: JZROJMRWGURHCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}propanamide
• 别名: N-{2-[(3-methyl-2-pyridinyl)amino]ethyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.301586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30642194
• LogD (pH = 7.4): 1.3891288
• Log P: 1.559604
• 摩尔折射率: 85.9041 cm^3
• 极化性: 31.893124 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.33
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7