N-{2-methoxy-5-[({2-[(3-methylpyridin-2-yl)amino]ethyl}carbamoyl)amino]phenyl}propanamide

• ChemBase编号: 734372
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(NC(=O)CC)cc(NC(=O)NCCNc2ncccc2C)ccc1OC
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C19H25N5O3/c1-4-17(25)24-15-12-14(7-8-16(15)27-3)23-19(26)22-11-10-21-18-13(2)6-5-9-20-18/h5-9,12H,4,10-11H2,1-3H3,(H,20,21)(H,24,25)(H2,22,23,26)
• InChIKey: WTSYLFZPQSVUST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.318567
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.79352146
• LogD (pH = 7.4): 1.8758936
• Log P: 2.0463672
• 摩尔折射率: 107.9281 cm^3
• 极化性: 39.045162 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: 1.99
• LOG S: -3.61
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 8