4-[(4-fluorophenyl)methyl]-1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 678849
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccc(F)cc2)C(C)C)c(=O)[nH]cnc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1cnc[nH]c1=O)C
• InChI: InChI=1S/C20H23FN4O3/c1-13(2)17-11-24(20(28)16-9-22-12-23-19(16)27)8-7-18(26)25(17)10-14-3-5-15(21)6-4-14/h3-6,9,12-13,17H,7-8,10-11H2,1-2H3,(H,22,23,27)
• InChIKey: GXLXASZOEXZRHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(4-oxo-3H-pyrimidine-5-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[(6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 9.153478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.024905
• LogD (pH = 7.4): 1.0182741
• Log P: 1.0249959
• 摩尔折射率: 101.2231 cm^3
• 极化性: 38.493114 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.46
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4