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

• ChemBase编号: 376903
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: c1(nnc(o1)C)CN(Cc1cnc(nc1)SC(CC)C)C
• Canonical SMILES: CCC(Sc1ncc(cn1)CN(Cc1nnc(o1)C)C)C
• InChI: InChI=1S/C14H21N5OS/c1-5-10(2)21-14-15-6-12(7-16-14)8-19(4)9-13-18-17-11(3)20-13/h6-7,10H,5,8-9H2,1-4H3
• InChIKey: QASPXUHWCYLJOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]{[2-(sec-butylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: 1-[2-(sec-butylthio)pyrimidin-5-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]methanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.18

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.92400634
• LogD (pH = 7.4): 1.2814931
• Log P: 1.2886288
• 摩尔折射率: 87.0656 cm^3
• 极化性: 32.50611 Å^3
• 极化表面积: 67.94 Å^2