2-(butan-2-ylsulfanyl)-5-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 523712
• 分子式: C17H25N5S
• 平均质量: 331.4789
• 单一同位素质量: 331.18306683
• SMILES: c1(ncc(CN2CCC(c3n[nH]cc3)CC2)cn1)SC(CC)C
• Canonical SMILES: CCC(Sc1ncc(cn1)CN1CCC(CC1)c1cc[nH]n1)C
• InChI: InChI=1S/C17H25N5S/c1-3-13(2)23-17-18-10-14(11-19-17)12-22-8-5-15(6-9-22)16-4-7-20-21-16/h4,7,10-11,13,15H,3,5-6,8-9,12H2,1-2H3,(H,20,21)
• InChIKey: QOELHPMQNWTCRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butan-2-ylsulfanyl)-5-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 5-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}-2-(sec-butylsulfanyl)pyrimidine
• 别名: 2-(sec-butylthio)-5-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• Acid pKa: 15.13967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.195786
• LogD (pH = 7.4): 2.7903876
• Log P: 3.091741
• 摩尔折射率: 97.8348 cm^3
• 极化性: 37.14786 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.44
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6