2-(dimethylamino)-N-[2-methyl-3-({[2-(1-methyl-1H-pyrazol-5-yl)ethyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 372559
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(nccc1CCNC(=O)Nc1c(c(NC(=O)CN(C)C)ccc1)C)C
• Canonical SMILES: CN(CC(=O)Nc1cccc(c1C)NC(=O)NCCc1ccnn1C)C
• InChI: InChI=1S/C18H26N6O2/c1-13-15(21-17(25)12-23(2)3)6-5-7-16(13)22-18(26)19-10-8-14-9-11-20-24(14)4/h5-7,9,11H,8,10,12H2,1-4H3,(H,21,25)(H2,19,22,26)
• InChIKey: ODAOPYOOQULVNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-methyl-3-({[2-(1-methyl-1H-pyrazol-5-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-methyl-3-({[2-(2-methylpyrazol-3-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• 别名: N~2~,N~2~-dimethyl-N~1~-{2-methyl-3-[({[2-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}carbonyl)amino]phenyl}glycinamide

理论计算性质

JChem

• Acid pKa: 13.151603
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7956613
• LogD (pH = 7.4): 0.6754929
• Log P: 0.876011
• 摩尔折射率: 116.0865 cm^3
• 极化性: 38.213573 Å^3
• 极化表面积: 91.29 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: 0.42
• LOG S: -2.17
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 7