2-(butylsulfanyl)-5-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 501009
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(noc(c1)C)C1N(Cc2cnc(nc2)SCCCC)CCCC1
• Canonical SMILES: CCCCSc1ncc(cn1)CN1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C18H26N4OS/c1-3-4-9-24-18-19-11-15(12-20-18)13-22-8-6-5-7-17(22)16-10-14(2)23-21-16/h10-12,17H,3-9,13H2,1-2H3
• InChIKey: DRADBHBDYDRTSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-5-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(butylsulfanyl)-5-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(butylthio)-5-{[2-(5-methylisoxazol-3-yl)piperidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.352287
• LogD (pH = 7.4): 3.9346955
• Log P: 3.9506307
• 摩尔折射率: 100.4621 cm^3
• 极化性: 38.161926 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.19
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7