2-(ethylsulfanyl)-5-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 680276
• 分子式: C17H25N5S
• 平均质量: 331.4789
• 单一同位素质量: 331.18306683
• SMILES: c1(ncc(CN2CCC(CCn3nccc3)CC2)cn1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C17H25N5S/c1-2-23-17-18-12-16(13-19-17)14-21-9-4-15(5-10-21)6-11-22-8-3-7-20-22/h3,7-8,12-13,15H,2,4-6,9-11,14H2,1H3
• InChIKey: KMYQCUZFKFGQCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-5-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-(ethylsulfanyl)-5-({4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine
• 别名: 2-(ethylthio)-5-({4-[2-(1H-pyrazol-1-yl)ethyl]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): 0.5227887
• LogD (pH = 7.4): 2.1996026
• Log P: 2.6161237
• 摩尔折射率: 108.6881 cm^3
• 极化性: 37.14744 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7