2-methoxy-N-{2-methyl-3-[({2-[(3-methylpyridin-4-yl)amino]ethyl}carbamoyl)amino]phenyl}acetamide

• ChemBase编号: 566312
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c(NC(=O)NCCNc2c(cncc2)C)cccc1NC(=O)COC)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C19H25N5O3/c1-13-11-20-8-7-15(13)21-9-10-22-19(26)24-17-6-4-5-16(14(17)2)23-18(25)12-27-3/h4-8,11H,9-10,12H2,1-3H3,(H,20,21)(H,23,25)(H2,22,24,26)
• InChIKey: VOSSMWJTDORMDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{2-methyl-3-[({2-[(3-methylpyridin-4-yl)amino]ethyl}carbamoyl)amino]phenyl}acetamide
• IUPAC传统名: 2-methoxy-N-{2-methyl-3-[({2-[(3-methylpyridin-4-yl)amino]ethyl}carbamoyl)amino]phenyl}acetamide
• 别名: 2-methoxy-N-(2-methyl-3-{[({2-[(3-methylpyridin-4-yl)amino]ethyl}amino)carbonyl]amino}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.815425
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.26376167
• LogD (pH = 7.4): 0.3161382
• Log P: 1.2483449
• 摩尔折射率: 108.0191 cm^3
• 极化性: 38.98197 Å^3
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 2.15
• LOG S: -3.74
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 8