{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine

• ChemBase编号: 642134
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(N2CCOCC2)c(CNCc2cnc(nc2)SCC)cccn1
• Canonical SMILES: CCSc1ncc(cn1)CNCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C17H23N5OS/c1-2-24-17-20-11-14(12-21-17)10-18-13-15-4-3-5-19-16(15)22-6-8-23-9-7-22/h3-5,11-12,18H,2,6-10,13H2,1H3
• InChIKey: RIBBQXHHDSDONO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine
• IUPAC传统名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine
• 别名: 1-[2-(ethylthio)-5-pyrimidinyl]-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0768662
• LogD (pH = 7.4): 1.6591192
• Log P: 2.158919
• 摩尔折射率: 99.7453 cm^3
• 极化性: 37.66573 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -3.31
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6