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

• ChemBase编号: 435227
• 分子式: C16H23N5S
• 平均质量: 317.45232
• 单一同位素质量: 317.16741676
• SMILES: n1(nc(cc1C)C)C1CN(Cc2cnc(nc2)SCC)CC1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C16H23N5S/c1-4-22-16-17-8-14(9-18-16)10-20-6-5-15(11-20)21-13(3)7-12(2)19-21/h7-9,15H,4-6,10-11H2,1-3H3
• InChIKey: TVXLIKKLYRFNLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-(ethylsulfanyl)pyrimidine
• IUPAC传统名: 5-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-(ethylsulfanyl)pyrimidine
• 别名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-(ethylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32535964
• LogD (pH = 7.4): 1.8345112
• Log P: 2.0598798
• 摩尔折射率: 104.0679 cm^3
• 极化性: 35.145275 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5