methyl({[2-(methylsulfanyl)pyrimidin-5-yl]methyl}){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 500903
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: n1c(noc1CN(Cc1cnc(nc1)SC)C)c1cnccc1
• Canonical SMILES: CSc1ncc(cn1)CN(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C15H16N6OS/c1-21(9-11-6-17-15(23-2)18-7-11)10-13-19-14(20-22-13)12-4-3-5-16-8-12/h3-8H,9-10H2,1-2H3
• InChIKey: XIEYDOFPKSXJRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4012461
• LogD (pH = 7.4): 2.032144
• Log P: 2.0504336
• 摩尔折射率: 101.7798 cm^3
• 极化性: 34.59614 Å^3
• 极化表面积: 80.83 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: 7
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.35
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 6