3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide

• ChemBase编号: 425043
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(nc(c(c(n1)C)CCC(=O)NCCCc1c(ncs1)C)C)O
• Canonical SMILES: O=C(CCc1c(C)nc(nc1C)O)NCCCc1scnc1C
• InChI: InChI=1S/C16H22N4O2S/c1-10-13(11(2)20-16(22)19-10)6-7-15(21)17-8-4-5-14-12(3)18-9-23-14/h9H,4-8H2,1-3H3,(H,17,21)(H,19,20,22)
• InChIKey: HFAPDPRWIRBSDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide
• 别名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.356446
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5667092
• LogD (pH = 7.4): 1.5670475
• Log P: 1.5670522
• 摩尔折射率: 90.1663 cm^3
• 极化性: 34.108376 Å^3
• 极化表面积: 88.0 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: -0.68
• LOG S: -2.37
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 7