{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine

• ChemBase编号: 554698
• 分子式: C15H22N4S2
• 平均质量: 322.49198
• 单一同位素质量: 322.12858872
• SMILES: n1c(csc1C)CN(Cc1cnc(nc1)SCCCC)C
• Canonical SMILES: CCCCSc1ncc(cn1)CN(Cc1csc(n1)C)C
• InChI: InChI=1S/C15H22N4S2/c1-4-5-6-20-15-16-7-13(8-17-15)9-19(3)10-14-11-21-12(2)18-14/h7-8,11H,4-6,9-10H2,1-3H3
• InChIKey: DXSRVMOAPULGSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5390618
• LogD (pH = 7.4): 3.0915837
• Log P: 3.1060588
• 摩尔折射率: 91.6322 cm^3
• 极化性: 35.153778 Å^3
• 极化表面积: 41.91 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: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.21
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 8