2-methoxy-N,N-dimethyl-5-[({2-[(3-methylpyridin-4-yl)amino]ethyl}carbamoyl)amino]benzamide

• ChemBase编号: 613478
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(C(=O)N(C)C)c(ccc(c1)NC(=O)NCCNc1c(cncc1)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(C)C)NC(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C19H25N5O3/c1-13-12-20-8-7-16(13)21-9-10-22-19(26)23-14-5-6-17(27-4)15(11-14)18(25)24(2)3/h5-8,11-12H,9-10H2,1-4H3,(H,20,21)(H2,22,23,26)
• InChIKey: OZIPNTJUAQLMJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N,N-dimethyl-5-[({2-[(3-methylpyridin-4-yl)amino]ethyl}carbamoyl)amino]benzamide
• IUPAC传统名: 2-methoxy-N,N-dimethyl-5-[({2-[(3-methylpyridin-4-yl)amino]ethyl}carbamoyl)amino]benzamide
• 别名: 2-methoxy-N,N-dimethyl-5-{[({2-[(3-methylpyridin-4-yl)amino]ethyl}amino)carbonyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 13.822106
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.17292741
• LogD (pH = 7.4): -0.12054942
• Log P: 0.8116558
• 摩尔折射率: 106.9965 cm^3
• 极化性: 38.84014 Å^3
• 极化表面积: 95.59 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: 1.0
• LOG S: -2.76
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 7