2-(dimethylamino)-N-[2-methyl-5-({[(5-methylpyrazin-2-yl)methyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 676258
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: C(=O)(Nc1cc(NC(=O)CN(C)C)c(cc1)C)NCc1ncc(nc1)C
• Canonical SMILES: CN(CC(=O)Nc1cc(ccc1C)NC(=O)NCc1cnc(cn1)C)C
• InChI: InChI=1S/C18H24N6O2/c1-12-5-6-14(7-16(12)23-17(25)11-24(3)4)22-18(26)21-10-15-9-19-13(2)8-20-15/h5-9H,10-11H2,1-4H3,(H,23,25)(H2,21,22,26)
• InChIKey: MKRHEYVJCPBTEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.176282
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4219137
• LogD (pH = 7.4): 0.04668656
• Log P: 0.24568728
• 摩尔折射率: 102.1957 cm^3
• 极化性: 37.773632 Å^3
• 极化表面积: 99.25 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: 5
• 质子供体: 3
• Log P: 0.02
• LOG S: -3.13
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 6