4-({[(2,6-dimethylpyridin-4-yl)methyl]carbamoyl}amino)-N-(2-methoxyethyl)benzamide

• ChemBase编号: 473655
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(Nc1ccc(C(=O)NCCOC)cc1)NCc1cc(nc(c1)C)C
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)NC(=O)NCc1cc(C)nc(c1)C
• InChI: InChI=1S/C19H24N4O3/c1-13-10-15(11-14(2)22-13)12-21-19(25)23-17-6-4-16(5-7-17)18(24)20-8-9-26-3/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,24)(H2,21,23,25)
• InChIKey: GADPFPZXBCOIOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(2,6-dimethylpyridin-4-yl)methyl]carbamoyl}amino)-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 4-({[(2,6-dimethylpyridin-4-yl)methyl]carbamoyl}amino)-N-(2-methoxyethyl)benzamide
• 别名: 4-[({[(2,6-dimethylpyridin-4-yl)methyl]amino}carbonyl)amino]-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.952972
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.060562715
• LogD (pH = 7.4): 0.851516
• Log P: 0.8979686
• 摩尔折射率: 101.1517 cm^3
• 极化性: 37.628555 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.4
• LOG S: -1.69
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 7