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

• ChemBase编号: 328267
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(c2c3c(c(cc2)OC)cccc3)n(ccn1)CCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nccn1CCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C21H21N5O2/c1-14-13-19(27)25-21(24-14)23-10-12-26-11-9-22-20(26)17-7-8-18(28-2)16-6-4-3-5-15(16)17/h3-9,11,13H,10,12H2,1-2H3,(H2,23,24,25,27)
• InChIKey: FRMNMUXRIPXXIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.101887
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8643081
• LogD (pH = 7.4): 2.4306824
• Log P: 2.457722
• 摩尔折射率: 118.6977 cm^3
• 极化性: 42.352127 Å^3
• 极化表面积: 80.54 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: 2
• Log P: 2.47
• LOG S: -4.05
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6