2-ethyl-5-{[1-ethyl-3-(3-fluorophenoxymethyl)-1H-1,2,4-triazol-5-yl]methyl}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 657313
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: c1(c(=O)[nH]c(nc1C)CC)Cc1nc(nn1CC)COc1cc(F)ccc1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)Cc1nc(nn1CC)COc1cccc(c1)F
• InChI: InChI=1S/C19H22FN5O2/c1-4-16-21-12(3)15(19(26)23-16)10-18-22-17(24-25(18)5-2)11-27-14-8-6-7-13(20)9-14/h6-9H,4-5,10-11H2,1-3H3,(H,21,23,26)
• InChIKey: ZFSDXBMAFRUSMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{[1-ethyl-3-(3-fluorophenoxymethyl)-1H-1,2,4-triazol-5-yl]methyl}-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-ethyl-5-{[2-ethyl-5-(3-fluorophenoxymethyl)-1,2,4-triazol-3-yl]methyl}-6-methyl-3H-pyrimidin-4-one
• 别名: 2-ethyl-5-({1-ethyl-3-[(3-fluorophenoxy)methyl]-1H-1,2,4-triazol-5-yl}methyl)-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.190747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6552784
• LogD (pH = 7.4): 2.6490023
• Log P: 2.6553724
• 摩尔折射率: 111.9032 cm^3
• 极化性: 37.374813 Å^3
• 极化表面积: 81.4 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.13
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7