2-(methylsulfanyl)-5-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 438812
• 分子式: C21H29N5S
• 平均质量: 383.55346
• 单一同位素质量: 383.21436695
• SMILES: N1(C2CN(Cc3cnc(nc3)SC)CCC2)CCN(CC1)c1ccccc1
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H29N5S/c1-27-21-22-14-18(15-23-21)16-24-9-5-8-20(17-24)26-12-10-25(11-13-26)19-6-3-2-4-7-19/h2-4,6-7,14-15,20H,5,8-13,16-17H2,1H3
• InChIKey: BZZFICXEHCAKNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-5-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(methylsulfanyl)-5-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(methylthio)-5-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6719288
• LogD (pH = 7.4): 2.4572723
• Log P: 3.5205843
• 摩尔折射率: 115.7488 cm^3
• 极化性: 44.214596 Å^3
• 极化表面积: 35.5 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: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.99
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4