{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 767292
• 分子式: C16H25N5S
• 平均质量: 319.4682
• 单一同位素质量: 319.18306683
• SMILES: n1n(cc(c1)CCN(Cc1cnc(nc1)SC(CC)C)C)C
• Canonical SMILES: CCC(Sc1ncc(cn1)CN(CCc1cnn(c1)C)C)C
• InChI: InChI=1S/C16H25N5S/c1-5-13(2)22-16-17-8-15(9-18-16)11-20(3)7-6-14-10-19-21(4)12-14/h8-10,12-13H,5-7,11H2,1-4H3
• InChIKey: VPVZQECSYQGKPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: methyl[2-(1-methylpyrazol-4-yl)ethyl]{[2-(sec-butylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: N-{[2-(sec-butylthio)pyrimidin-5-yl]methyl}-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 摩尔折射率: 106.0307 cm^3
• 极化性: 35.95642 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24281809
• LogD (pH = 7.4): 2.0159898
• Log P: 2.8274791

Provided by Chembridge

• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.43