5-{2-[2-(9H-fluoren-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 718920
• 分子式: C22H18N4O2
• 平均质量: 370.40392
• 单一同位素质量: 370.14297584
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCn1c(ncc1)c1cc2c(c3c(C2)cccc3)cc1
• Canonical SMILES: O=c1[nH]cc(c(=O)[nH]1)CCn1ccnc1c1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C22H18N4O2/c27-21-16(13-24-22(28)25-21)7-9-26-10-8-23-20(26)15-5-6-19-17(12-15)11-14-3-1-2-4-18(14)19/h1-6,8,10,12-13H,7,9,11H2,(H2,24,25,27,28)
• InChIKey: WONRIWZULBAHCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(9H-fluoren-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[2-(9H-fluoren-2-yl)imidazol-1-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[2-(9H-fluoren-2-yl)-1H-imidazol-1-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.012212
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3421457
• LogD (pH = 7.4): 2.913443
• Log P: 2.9357224
• 摩尔折射率: 116.4213 cm^3
• 极化性: 41.812008 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.23
• LOG S: -5.77
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 4