2-({2-[5-(4-hydroxyphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}amino)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 543322
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n1c(c(n(c1)CCNc1[nH]c(=O)cc(n1)C)c1ccc(cc1)O)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)c1n(CCNc2nc(C)cc(=O)[nH]2)cnc1c1ccccc1
• InChI: InChI=1S/C22H21N5O2/c1-15-13-19(29)26-22(25-15)23-11-12-27-14-24-20(16-5-3-2-4-6-16)21(27)17-7-9-18(28)10-8-17/h2-10,13-14,28H,11-12H2,1H3,(H2,23,25,26,29)
• InChIKey: QBMIYOTVJSFLFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[5-(4-hydroxyphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}amino)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-({2-[5-(4-hydroxyphenyl)-4-phenylimidazol-1-yl]ethyl}amino)-6-methyl-3H-pyrimidin-4-one
• 别名: 2-({2-[5-(4-hydroxyphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}amino)-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.025426
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6127589
• LogD (pH = 7.4): 2.8834515
• Log P: 2.897883
• 摩尔折射率: 112.4415 cm^3
• 极化性: 44.57532 Å^3
• 极化表面积: 91.54 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: 4
• 质子供体: 3
• Log P: 2.78
• LOG S: -3.82
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6