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

• ChemBase编号: 751079
• 分子式: C19H27N5S
• 平均质量: 357.51618
• 单一同位素质量: 357.19871689
• SMILES: c1(N2CCCCCCC2)c(CNCc2cnc(nc2)SC)cccn1
• Canonical SMILES: CSc1ncc(cn1)CNCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C19H27N5S/c1-25-19-22-13-16(14-23-19)12-20-15-17-8-7-9-21-18(17)24-10-5-3-2-4-6-11-24/h7-9,13-14,20H,2-6,10-12,15H2,1H3
• InChIKey: PHBYEKIZHWCKQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6214242
• LogD (pH = 7.4): 3.3621306
• Log P: 3.863893
• 摩尔折射率: 107.217 cm^3
• 极化性: 40.66141 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 2.94
• LOG S: -4.4
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5