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

• ChemBase编号: 671132
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(c2oc(cc2)C)c(ncn1CCNc1[nH]c(=O)cc(n1)C)c1ccccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCn1cnc(c1c1ccc(o1)C)c1ccccc1
• InChI: InChI=1S/C21H21N5O2/c1-14-12-18(27)25-21(24-14)22-10-11-26-13-23-19(16-6-4-3-5-7-16)20(26)17-9-8-15(2)28-17/h3-9,12-13H,10-11H2,1-2H3,(H2,22,24,25,27)
• InChIKey: ZPIOPKJSLHFRRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.10147
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3838212
• LogD (pH = 7.4): 2.4526095
• Log P: 2.4612563
• 摩尔折射率: 108.0012 cm^3
• 极化性: 42.59893 Å^3
• 极化表面积: 84.45 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: 2
• Log P: 3.13
• LOG S: -4.61
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 6