2-(dimethylamino)-N-[3-({[1-(6-methylpyridin-3-yl)ethyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 381165
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(NC(c1cnc(cc1)C)C)Nc1cc(NC(=O)CN(C)C)ccc1
• Canonical SMILES: CN(CC(=O)Nc1cccc(c1)NC(=O)NC(c1ccc(nc1)C)C)C
• InChI: InChI=1S/C19H25N5O2/c1-13-8-9-15(11-20-13)14(2)21-19(26)23-17-7-5-6-16(10-17)22-18(25)12-24(3)4/h5-11,14H,12H2,1-4H3,(H,22,25)(H2,21,23,26)
• InChIKey: SIGMZFOBCBXOHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[3-({[1-(6-methylpyridin-3-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[3-({[1-(6-methylpyridin-3-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• 别名: N~2~,N~2~-dimethyl-N~1~-{3-[({[1-(6-methylpyridin-3-yl)ethyl]amino}carbonyl)amino]phenyl}glycinamide

理论计算性质

JChem

• Acid pKa: 12.943708
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6462713
• LogD (pH = 7.4): 1.0865285
• Log P: 1.2850415
• 摩尔折射率: 104.2524 cm^3
• 极化性: 38.730774 Å^3
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.91
• LOG S: -1.27
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 6