{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)(1H-pyrazol-3-ylmethyl)amine

• ChemBase编号: 757732
• 分子式: C12H17N5S
• 平均质量: 263.36188
• 单一同位素质量: 263.12046657
• SMILES: n1c(cc[nH]1)CN(Cc1cnc(nc1)SCC)C
• Canonical SMILES: CCSc1ncc(cn1)CN(Cc1cc[nH]n1)C
• InChI: InChI=1S/C12H17N5S/c1-3-18-12-13-6-10(7-14-12)8-17(2)9-11-4-5-15-16-11/h4-7H,3,8-9H2,1-2H3,(H,15,16)
• InChIKey: ORTJECNQEIDZOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)(1H-pyrazol-3-ylmethyl)amine
• IUPAC传统名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)(1H-pyrazol-3-ylmethyl)amine
• 别名: 1-[2-(ethylthio)pyrimidin-5-yl]-N-methyl-N-(1H-pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.19096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9674021
• LogD (pH = 7.4): 1.6402348
• Log P: 1.6612943
• 摩尔折射率: 76.5455 cm^3
• 极化性: 28.744864 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: 1.27
• LOG S: -1.2
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6