N-[1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 471842
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(nc2c([nH]1)cccc2)C(NC(=O)c1c(nc(nc1)C)O)CCSC
• Canonical SMILES: CSCCC(c1nc2c([nH]1)cccc2)NC(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C17H19N5O2S/c1-10-18-9-11(16(23)19-10)17(24)22-14(7-8-25-2)15-20-12-5-3-4-6-13(12)21-15/h3-6,9,14H,7-8H2,1-2H3,(H,20,21)(H,22,24)(H,18,19,23)
• InChIKey: PIAWMTOUVAURQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• 别名: N-[1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.809082
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.8145585
• LogD (pH = 7.4): 2.9213378
• Log P: 2.9230726
• 摩尔折射率: 98.0489 cm^3
• 极化性: 38.084576 Å^3
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.16
• LOG S: -3.65
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 6