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

• ChemBase编号: 450914
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCc2nc(nc(c2)O)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H21N5O3/c1-11-3-4-13(9-15(11)23-8-7-20-18(23)26)17(25)19-6-5-14-10-16(24)22-12(2)21-14/h3-4,9-10H,5-8H2,1-2H3,(H,19,25)(H,20,26)(H,21,22,24)
• InChIKey: OCBKSLMOXXYETR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.008087
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4527943
• LogD (pH = 7.4): 1.4527969
• Log P: 1.4528075
• 摩尔折射率: 97.0305 cm^3
• 极化性: 35.96314 Å^3
• 极化表面积: 107.45 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: 3
• Log P: -1.35
• LOG S: -1.95
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 5