2-amino-4-methyl-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 511083
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: c1(c(nc(s1)N)C)C(=O)NCCCn1c(=O)cccc1C
• Canonical SMILES: Nc1sc(c(n1)C)C(=O)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C14H18N4O2S/c1-9-5-3-6-11(19)18(9)8-4-7-16-13(20)12-10(2)17-14(15)21-12/h3,5-6H,4,7-8H2,1-2H3,(H2,15,17)(H,16,20)
• InChIKey: HDXSCSBTGQDRRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-methyl-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-4-methyl-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-1,3-thiazole-5-carboxamide
• 别名: 2-amino-4-methyl-N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.418114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15406513
• LogD (pH = 7.4): 0.15650286
• Log P: 0.15653408
• 摩尔折射率: 85.4483 cm^3
• 极化性: 30.4818 Å^3
• 极化表面积: 88.32 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: 3
• 质子供体: 2
• Log P: 0.15
• LOG S: -2.87
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 5