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

• ChemBase编号: 483812
• 分子式: C14H20N4S2
• 平均质量: 308.4654
• 单一同位素质量: 308.11293866
• SMILES: n1c(c(sc1)CCN(Cc1cnc(nc1)SCC)C)C
• Canonical SMILES: CCSc1ncc(cn1)CN(CCc1scnc1C)C
• InChI: InChI=1S/C14H20N4S2/c1-4-19-14-15-7-12(8-16-14)9-18(3)6-5-13-11(2)17-10-20-13/h7-8,10H,4-6,9H2,1-3H3
• InChIKey: GHKRZZIFTIOOKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• IUPAC传统名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• 别名: N-{[2-(ethylthio)pyrimidin-5-yl]methyl}-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.048659187
• LogD (pH = 7.4): 1.7216952
• Log P: 2.486902
• 摩尔折射率: 87.8297 cm^3
• 极化性: 33.233627 Å^3
• 极化表面积: 41.91 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: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.23
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 7