N,N-dimethyl-2-{2-[({3-[(pyridin-3-yl)amino]propyl}carbamoyl)amino]phenyl}acetamide

• ChemBase编号: 560336
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(Cc1c(NC(=O)NCCCNc2cnccc2)cccc1)N(C)C
• Canonical SMILES: O=C(Nc1ccccc1CC(=O)N(C)C)NCCCNc1cccnc1
• InChI: InChI=1S/C19H25N5O2/c1-24(2)18(25)13-15-7-3-4-9-17(15)23-19(26)22-12-6-11-21-16-8-5-10-20-14-16/h3-5,7-10,14,21H,6,11-13H2,1-2H3,(H2,22,23,26)
• InChIKey: YQJMPMRWCJUPRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{2-[({3-[(pyridin-3-yl)amino]propyl}carbamoyl)amino]phenyl}acetamide
• IUPAC传统名: N,N-dimethyl-2-[2-({[3-(pyridin-3-ylamino)propyl]carbamoyl}amino)phenyl]acetamide
• 别名: N,N-dimethyl-2-{2-[({[3-(pyridin-3-ylamino)propyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.189184
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.18683381
• LogD (pH = 7.4): 0.4896413
• Log P: 0.49603084
• 摩尔折射率: 104.4089 cm^3
• 极化性: 38.43758 Å^3
• 极化表面积: 86.36 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: 3
• 质子供体: 3
• Log P: -0.4
• LOG S: -2.76
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 8