3-(methylsulfanyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide

• ChemBase编号: 755364
• 分子式: C13H20N4O2S
• 平均质量: 296.3885
• 单一同位素质量: 296.1306969
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)CCSC
• Canonical SMILES: CSCCC(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C13H20N4O2S/c1-20-7-2-13(18)14-9-11-8-12(16-10-15-11)17-3-5-19-6-4-17/h8,10H,2-7,9H2,1H3,(H,14,18)
• InChIKey: UUFBDIORCBGMNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methylsulfanyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide
• IUPAC传统名: 3-(methylsulfanyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide
• 别名: 3-(methylthio)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.023926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.59298414
• LogD (pH = 7.4): 0.61764276
• Log P: 0.6179666
• 摩尔折射率: 81.0151 cm^3
• 极化性: 30.511518 Å^3
• 极化表面积: 67.35 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: -1.0
• LOG S: -1.82
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6