4-methyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 630782
• 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)NCCc2[nH]c(=O)cc(n2)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H21N5O3/c1-11-3-4-13(10-14(11)23-8-7-20-18(23)26)17(25)19-6-5-15-21-12(2)9-16(24)22-15/h3-4,9-10H,5-8H2,1-2H3,(H,19,25)(H,20,26)(H,21,22,24)
• InChIKey: GGUOFFDKMGFOGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: 4-methyl-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: 4-methyl-N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.247032
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.012616033
• LogD (pH = 7.4): 0.007266631
• Log P: 0.012696106
• 摩尔折射率: 97.9667 cm^3
• 极化性: 35.96202 Å^3
• 极化表面积: 102.9 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: 4
• 质子供体: 3
• Log P: -0.4
• LOG S: -2.76
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5