{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 438253
• 分子式: C20H23N5S
• 平均质量: 365.49512
• 单一同位素质量: 365.16741676
• SMILES: c1(ncc(CN(C(Cc2nccnc2)C)C)cn1)SCc1ccccc1
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C20H23N5S/c1-16(10-19-13-21-8-9-22-19)25(2)14-18-11-23-20(24-12-18)26-15-17-6-4-3-5-7-17/h3-9,11-13,16H,10,14-15H2,1-2H3
• InChIKey: LMSMSWKJNZPDFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: {[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-{[2-(benzylthio)pyrimidin-5-yl]methyl}-N-methyl-1-pyrazin-2-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4497214
• LogD (pH = 7.4): 2.2166579
• Log P: 2.9430184
• 摩尔折射率: 107.5265 cm^3
• 极化性: 41.517097 Å^3
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.99
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 8