N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-2-(6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 857153
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(=O)[nH]cnc1)CC(=O)NC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1cnc[nH]c1=O)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C19H21N5O2/c1-14-21-8-10-24(14)9-7-17(15-5-3-2-4-6-15)23-18(25)11-16-12-20-13-22-19(16)26/h2-6,8,10,12-13,17H,7,9,11H2,1H3,(H,23,25)(H,20,22,26)
• InChIKey: KXEOHXADRRXZBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-2-(6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]-2-(4-oxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-2-(6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.382055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7599675
• LogD (pH = 7.4): 0.0040828795
• Log P: 0.25301975
• 摩尔折射率: 97.731 cm^3
• 极化性: 37.254032 Å^3
• 极化表面积: 88.38 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: 2
• Log P: -0.1
• LOG S: -2.99
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 7