6-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 826639
• 分子式: C19H19FN4O2S
• 平均质量: 386.4431632
• 单一同位素质量: 386.12127509
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)c1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C19H19FN4O2S/c20-15-4-2-14(3-5-15)13-22-6-1-7-23(9-8-22)17(25)16-12-21-19-24(18(16)26)10-11-27-19/h2-5,10-12H,1,6-9,13H2
• InChIKey: UPCJRIOBVKOQDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 6-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 6-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 摩尔折射率: 103.2497 cm^3
• 极化性: 39.05254 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.009055329
• LogD (pH = 7.4): 1.5957489
• Log P: 1.8891208

Provided by Chembridge

• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: -0.31
• LOG S: -3.06