5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 843809
• 分子式: C17H19FN4OS
• 平均质量: 346.4223632
• 单一同位素质量: 346.12636047
• SMILES: C(=O)(N1CCN(Cc2cc(F)ccc2)CC1)c1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H19FN4OS/c1-24-17-19-10-14(11-20-17)16(23)22-7-5-21(6-8-22)12-13-3-2-4-15(18)9-13/h2-4,9-11H,5-8,12H2,1H3
• InChIKey: MLEPFOYILLVUNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-2-(methylsulfanyl)pyrimidine
• 别名: 5-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-2-(methylthio)pyrimidine

理论计算性质

Provided by Chembridge

• LOG S: -2.81
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.27

JChem

• 摩尔折射率: 95.1781 cm^3
• 极化性: 35.567627 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7575154
• LogD (pH = 7.4): 2.3524466
• Log P: 2.3690257