N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide

• ChemBase编号: 751633
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)NCCCn1c(ncc1)C)C
• Canonical SMILES: Cc1nc([nH]c(=O)c1)SC(C(=O)NCCCn1ccnc1C)C
• InChI: InChI=1S/C15H21N5O2S/c1-10-9-13(21)19-15(18-10)23-11(2)14(22)17-5-4-7-20-8-6-16-12(20)3/h6,8-9,11H,4-5,7H2,1-3H3,(H,17,22)(H,18,19,21)
• InChIKey: PGQNHGAJCDQFMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
• IUPAC传统名: 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(2-methylimidazol-1-yl)propyl]propanamide
• 别名: N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]propanamide

理论计算性质

JChem

• Acid pKa: 8.71478
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7041176
• LogD (pH = 7.4): 0.04508697
• Log P: 0.15965164
• 摩尔折射率: 91.7797 cm^3
• 极化性: 34.46624 Å^3
• 极化表面积: 88.38 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: 4
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.17
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 7