3-({[(4,6-dimethylpyridin-3-yl)methyl]carbamoyl}amino)-N-(2-methoxyethyl)-2-methylbenzamide

• ChemBase编号: 550736
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(Nc1c(c(C(=O)NCCOC)ccc1)C)NCc1c(cc(nc1)C)C
• Canonical SMILES: COCCNC(=O)c1cccc(c1C)NC(=O)NCc1cnc(cc1C)C
• InChI: InChI=1S/C20H26N4O3/c1-13-10-14(2)22-11-16(13)12-23-20(26)24-18-7-5-6-17(15(18)3)19(25)21-8-9-27-4/h5-7,10-11H,8-9,12H2,1-4H3,(H,21,25)(H2,23,24,26)
• InChIKey: GBYAXCLIYLRTMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(4,6-dimethylpyridin-3-yl)methyl]carbamoyl}amino)-N-(2-methoxyethyl)-2-methylbenzamide
• IUPAC传统名: 3-({[(4,6-dimethylpyridin-3-yl)methyl]carbamoyl}amino)-N-(2-methoxyethyl)-2-methylbenzamide
• 别名: 3-[({[(4,6-dimethylpyridin-3-yl)methyl]amino}carbonyl)amino]-N-(2-methoxyethyl)-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.395094
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.999125
• LogD (pH = 7.4): 1.7595413
• Log P: 1.7934412
• 摩尔折射率: 106.6426 cm^3
• 极化性: 39.390385 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: 1.78
• LOG S: -2.12
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 7