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

• ChemBase编号: 439863
• 分子式: C12H17N5S
• 平均质量: 263.36188
• 单一同位素质量: 263.12046657
• SMILES: n1(nccc1)CCN(Cc1cnc(nc1)SC)C
• Canonical SMILES: CSc1ncc(cn1)CN(CCn1cccn1)C
• InChI: InChI=1S/C12H17N5S/c1-16(6-7-17-5-3-4-15-17)10-11-8-13-12(18-2)14-9-11/h3-5,8-9H,6-7,10H2,1-2H3
• InChIKey: NEFVGPIHOHLLPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: methyl({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})[2-(pyrazol-1-yl)ethyl]amine
• 别名: N-methyl-N-{[2-(methylthio)pyrimidin-5-yl]methyl}-2-(1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4197062
• LogD (pH = 7.4): 1.1986216
• Log P: 1.5277163
• 摩尔折射率: 86.9623 cm^3
• 极化性: 28.666838 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 1.13
• LOG S: -1.08
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6