{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amine

• ChemBase编号: 422338
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: n1c(cc(o1)CNCc1cnc(nc1)SCCC)c1cnccc1
• Canonical SMILES: CCCSc1ncc(cn1)CNCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C17H19N5OS/c1-2-6-24-17-20-9-13(10-21-17)8-19-12-15-7-16(22-23-15)14-4-3-5-18-11-14/h3-5,7,9-11,19H,2,6,8,12H2,1H3
• InChIKey: XIHHHCJRSKCZSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(propylsulfanyl)pyrimidin-5-yl]methyl}({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amine
• IUPAC传统名: {[2-(propylsulfanyl)pyrimidin-5-yl]methyl}({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amine
• 别名: 1-[2-(propylthio)pyrimidin-5-yl]-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91818607
• LogD (pH = 7.4): 2.3454137
• Log P: 2.5150628
• 摩尔折射率: 96.5364 cm^3
• 极化性: 37.980946 Å^3
• 极化表面积: 76.73 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: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.73
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 8