4-methoxy-N-methyl-3-(pyrimidin-5-yl)benzamide

• ChemBase编号: 728179
• 分子式: C13H13N3O2
• 平均质量: 243.26122
• 单一同位素质量: 243.10077667
• SMILES: c1(cc(C(=O)NC)ccc1OC)c1cncnc1
• Canonical SMILES: CNC(=O)c1ccc(c(c1)c1cncnc1)OC
• InChI: InChI=1S/C13H13N3O2/c1-14-13(17)9-3-4-12(18-2)11(5-9)10-6-15-8-16-7-10/h3-8H,1-2H3,(H,14,17)
• InChIKey: UGTCFBRUNSPPOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-methyl-3-(pyrimidin-5-yl)benzamide
• IUPAC传统名: 4-methoxy-N-methyl-3-(pyrimidin-5-yl)benzamide
• 别名: 4-methoxy-N-methyl-3-pyrimidin-5-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.105921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6135888
• LogD (pH = 7.4): 0.6136057
• Log P: 0.6136059
• 摩尔折射率: 68.2968 cm^3
• 极化性: 26.680937 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.33
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3