N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 642597
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCc2nc(cc(n2)O)N)ccc1C
• Canonical SMILES: Nc1nc(CCNC(=O)c2ccc(c(c2)N2CCNC2=O)C)nc(c1)O
• InChI: InChI=1S/C17H20N6O3/c1-10-2-3-11(8-12(10)23-7-6-20-17(23)26)16(25)19-5-4-14-21-13(18)9-15(24)22-14/h2-3,8-9H,4-7H2,1H3,(H,19,25)(H,20,26)(H3,18,21,22,24)
• InChIKey: TWFKZPRGVSUBME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.071378
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.0974159
• LogD (pH = 7.4): 1.0977287
• Log P: 1.0977418
• 摩尔折射率: 97.4529 cm^3
• 极化性: 35.361004 Å^3
• 极化表面积: 133.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.94
• LOG S: -2.31
• 极化表面积: 133.47 Å^2
• 可自由旋转的化学键: 5