1-(4-fluorophenyl)-4-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-1,4-diazepane

• ChemBase编号: 644733
• 分子式: C17H19FN4OS
• 平均质量: 346.4223632
• 单一同位素质量: 346.12636047
• SMILES: C(=O)(N1CCN(c2ccc(cc2)F)CCC1)c1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H19FN4OS/c1-24-17-19-11-13(12-20-17)16(23)22-8-2-7-21(9-10-22)15-5-3-14(18)4-6-15/h3-6,11-12H,2,7-10H2,1H3
• InChIKey: TUBYPCHJQVRUBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-(4-fluorophenyl)-4-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-1,4-diazepane
• 别名: 1-(4-fluorophenyl)-4-{[2-(methylthio)-5-pyrimidinyl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5719395
• LogD (pH = 7.4): 2.595326
• Log P: 2.5956326
• 摩尔折射率: 95.9294 cm^3
• 极化性: 35.195858 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.02
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3