4-[(4-fluorophenyl)methyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 610456
• 分子式: C20H25FN4OS
• 平均质量: 388.5021032
• 单一同位素质量: 388.17331066
• SMILES: N1(C(CN(c2nc(ncc2)SC)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CSc1nccc(n1)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4OS/c1-14(2)17-13-24(18-8-10-22-20(23-18)27-3)11-9-19(26)25(17)12-15-4-6-16(21)7-5-15/h4-8,10,14,17H,9,11-13H2,1-3H3
• InChIKey: WXTIKVOVBPSWDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[2-(methylsulfanyl)pyrimidin-4-yl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[2-(methylthio)-4-pyrimidinyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1117697
• LogD (pH = 7.4): 4.4086986
• Log P: 4.414366
• 摩尔折射率: 108.8433 cm^3
• 极化性: 40.902172 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.63
• LOG S: -5.13
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5