2-(butylsulfanyl)-5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}pyrimidine

• ChemBase编号: 565370
• 分子式: C17H25N5S
• 平均质量: 331.4789
• 单一同位素质量: 331.18306683
• SMILES: n1(C2CN(C2)Cc2cnc(nc2)SCCCC)nc(cc1C)C
• Canonical SMILES: CCCCSc1ncc(cn1)CN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C17H25N5S/c1-4-5-6-23-17-18-8-15(9-19-17)10-21-11-16(12-21)22-14(3)7-13(2)20-22/h7-9,16H,4-6,10-12H2,1-3H3
• InChIKey: ZHIHISQFABGOKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(butylsulfanyl)-5-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}pyrimidine
• 别名: 2-(butylthio)-5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-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): 2.6386895
• LogD (pH = 7.4): 2.9608862
• Log P: 2.967011
• 摩尔折射率: 108.3275 cm^3
• 极化性: 36.987217 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: 2.83
• LOG S: -3.03
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7