{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl})methylamine

• ChemBase编号: 725939
• 分子式: C17H25N5S
• 平均质量: 331.4789
• 单一同位素质量: 331.18306683
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1cnc(nc1)SC(CC)C)C
• Canonical SMILES: CCC(Sc1ncc(cn1)CN(Cc1n[nH]c2c1CCC2)C)C
• InChI: InChI=1S/C17H25N5S/c1-4-12(2)23-17-18-8-13(9-19-17)10-22(3)11-16-14-6-5-7-15(14)20-21-16/h8-9,12H,4-7,10-11H2,1-3H3,(H,20,21)
• InChIKey: KZKDQXVGMQSXJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl})methylamine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){[2-(sec-butylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: 1-[2-(sec-butylthio)pyrimidin-5-yl]-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.417602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4972384
• LogD (pH = 7.4): 3.2423368
• Log P: 3.268393
• 摩尔折射率: 98.4502 cm^3
• 极化性: 37.067318 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 3.27
• LOG S: -3.4
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7