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

• ChemBase编号: 427437
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c1(cc(no1)CN(Cc1cnc(nc1)SC)C)C1CC1
• Canonical SMILES: CSc1ncc(cn1)CN(Cc1noc(c1)C1CC1)C
• InChI: InChI=1S/C14H18N4OS/c1-18(8-10-6-15-14(20-2)16-7-10)9-12-5-13(19-17-12)11-3-4-11/h5-7,11H,3-4,8-9H2,1-2H3
• InChIKey: CHYFUBLDLMJJGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: 1-(5-cyclopropylisoxazol-3-yl)-N-methyl-N-{[2-(methylthio)pyrimidin-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5614207
• LogD (pH = 7.4): 2.0790586
• Log P: 2.0919564
• 摩尔折射率: 81.8454 cm^3
• 极化性: 30.801758 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -1.63
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6