{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}bis(1,3-oxazol-4-ylmethyl)amine

• ChemBase编号: 843974
• 分子式: C14H15N5O2S
• 平均质量: 317.3662
• 单一同位素质量: 317.09464575
• SMILES: n1c(coc1)CN(Cc1ncoc1)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C14H15N5O2S/c1-22-14-15-2-11(3-16-14)4-19(5-12-7-20-9-17-12)6-13-8-21-10-18-13/h2-3,7-10H,4-6H2,1H3
• InChIKey: DXOUIGNRKCZVPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(methylsulfanyl)pyrimidin-5-yl]methyl}bis(1,3-oxazol-4-ylmethyl)amine
• IUPAC传统名: {[2-(methylsulfanyl)pyrimidin-5-yl]methyl}bis(1,3-oxazol-4-ylmethyl)amine
• 别名: 1-[2-(methylthio)pyrimidin-5-yl]-N,N-bis(1,3-oxazol-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7780528
• LogD (pH = 7.4): 0.7936062
• Log P: 0.79380816
• 摩尔折射率: 83.5695 cm^3
• 极化性: 31.693031 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.26
• LOG S: -2.04
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 7