4-hydroxy-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 394805
• 分子式: C18H15N5O3S
• 平均质量: 381.4084
• 单一同位素质量: 381.08956037
• SMILES: n1c(c(C(=O)NCc2nc3c([nH]2)cc(cc3)OC)cnc1c1sccc1)O
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)c1cnc(nc1O)c1cccs1
• InChI: InChI=1S/C18H15N5O3S/c1-26-10-4-5-12-13(7-10)22-15(21-12)9-20-17(24)11-8-19-16(23-18(11)25)14-3-2-6-27-14/h2-8H,9H2,1H3,(H,20,24)(H,21,22)(H,19,23,25)
• InChIKey: SVZLRSDKFSEZLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.596861
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.8536673
• LogD (pH = 7.4): 3.0665884
• Log P: 3.070504
• 摩尔折射率: 110.6061 cm^3
• 极化性: 39.214893 Å^3
• 极化表面积: 113.02 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: 6
• 质子供体: 3
• Log P: 2.7
• LOG S: -4.29
• 极化表面积: 113.02 Å^2
• 可自由旋转的化学键: 5