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

• ChemBase编号: 779570
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: C(=O)(Nc1cc(NC(=O)CN(C)C)ccc1)NCCC1N(CCC1)C
• Canonical SMILES: CN(CC(=O)Nc1cccc(c1)NC(=O)NCCC1CCCN1C)C
• InChI: InChI=1S/C18H29N5O2/c1-22(2)13-17(24)20-14-6-4-7-15(12-14)21-18(25)19-10-9-16-8-5-11-23(16)3/h4,6-7,12,16H,5,8-11,13H2,1-3H3,(H,20,24)(H2,19,21,25)
• InChIKey: TVVLLTCSNGWZNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.968387
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.2056193
• LogD (pH = 7.4): -1.3212961
• Log P: 0.77446437
• 摩尔折射率: 102.8821 cm^3
• 极化性: 38.280106 Å^3
• 极化表面积: 76.71 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: 0.61
• LOG S: -2.25
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 7