2-(methylsulfanyl)-4-{4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 822431
• 分子式: C19H31N5OS
• 平均质量: 377.54734
• 单一同位素质量: 377.22493164
• SMILES: n1c(N2CCC(N3CCN(CC4OCCC4)CC3)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C19H31N5OS/c1-26-19-20-7-4-18(21-19)24-8-5-16(6-9-24)23-12-10-22(11-13-23)15-17-3-2-14-25-17/h4,7,16-17H,2-3,5-6,8-15H2,1H3
• InChIKey: RTFJOWQSBIEQAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-4-{4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-(methylsulfanyl)-4-{4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 2-(methylthio)-4-{4-[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.806933
• LogD (pH = 7.4): 1.2261947
• Log P: 2.3517547
• 摩尔折射率: 109.9252 cm^3
• 极化性: 41.932964 Å^3
• 极化表面积: 44.73 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: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.82
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5