methyl({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})[2-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 403588
• 分子式: C14H18N4S
• 平均质量: 274.38452
• 单一同位素质量: 274.1252176
• SMILES: c1(ncc(cn1)CN(CCc1ncccc1)C)SC
• Canonical SMILES: CSc1ncc(cn1)CN(CCc1ccccn1)C
• InChI: InChI=1S/C14H18N4S/c1-18(8-6-13-5-3-4-7-15-13)11-12-9-16-14(19-2)17-10-12/h3-5,7,9-10H,6,8,11H2,1-2H3
• InChIKey: RRISSMBHLGTSIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})[2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: methyl({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})[2-(pyridin-2-yl)ethyl]amine
• 别名: N-methyl-N-{[2-(methylthio)pyrimidin-5-yl]methyl}-2-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3130523
• LogD (pH = 7.4): 1.4534473
• Log P: 2.1234207
• 摩尔折射率: 80.6028 cm^3
• 极化性: 30.967924 Å^3
• 极化表面积: 41.91 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: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -0.07
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6