5-({[(5-ethylpyridin-2-yl)methyl](methyl)carbamoyl}amino)-2-methoxy-N,N-dimethylbenzamide

• ChemBase编号: 688343
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N(C)C)cc(NC(=O)N(Cc2ncc(cc2)CC)C)ccc1OC
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)Nc1ccc(c(c1)C(=O)N(C)C)OC)C
• InChI: InChI=1S/C20H26N4O3/c1-6-14-7-8-16(21-12-14)13-24(4)20(26)22-15-9-10-18(27-5)17(11-15)19(25)23(2)3/h7-12H,6,13H2,1-5H3,(H,22,26)
• InChIKey: IQSNFIASJPNCAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(5-ethylpyridin-2-yl)methyl](methyl)carbamoyl}amino)-2-methoxy-N,N-dimethylbenzamide
• IUPAC传统名: 5-({[(5-ethylpyridin-2-yl)methyl](methyl)carbamoyl}amino)-2-methoxy-N,N-dimethylbenzamide
• 别名: 5-({[[(5-ethylpyridin-2-yl)methyl](methyl)amino]carbonyl}amino)-2-methoxy-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.638599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.96262
• LogD (pH = 7.4): 2.0106947
• Log P: 2.0113466
• 摩尔折射率: 106.3018 cm^3
• 极化性: 39.52653 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.46
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6