N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide

• ChemBase编号: 598562
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(nc2c(n1C)cccc2)CNC(=O)CSc1[nH]c(=O)cc(n1)C
• Canonical SMILES: O=C(NCc1nc2c(n1C)cccc2)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H17N5O2S/c1-10-7-14(22)20-16(18-10)24-9-15(23)17-8-13-19-11-5-3-4-6-12(11)21(13)2/h3-7H,8-9H2,1-2H3,(H,17,23)(H,18,20,22)
• InChIKey: VWPWTNMTHZJNIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.703186
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.86321676
• LogD (pH = 7.4): 0.9378955
• Log P: 0.9578661
• 摩尔折射率: 93.786 cm^3
• 极化性: 36.40332 Å^3
• 极化表面积: 88.38 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: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.36
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5