5-{[methyl({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]methyl}pyrimidin-2-amine

• ChemBase编号: 578702
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN(Cc1cnc(nc1)N)C
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)CN(Cc1cnc(nc1)N)C)C
• InChI: InChI=1S/C18H21N5OS/c1-12-16(11-23(2)10-13-8-20-18(19)21-9-13)22-17(24-12)14-4-6-15(25-3)7-5-14/h4-9H,10-11H2,1-3H3,(H2,19,20,21)
• InChIKey: VWNYNLFQROOTDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[methyl({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-{[methyl({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]methyl}pyrimidin-2-amine
• 别名: 5-{[methyl({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)amino]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.580513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3564054
• LogD (pH = 7.4): 2.3840964
• Log P: 2.4413774
• 摩尔折射率: 113.7214 cm^3
• 极化性: 39.221672 Å^3
• 极化表面积: 81.07 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: 1
• Log P: 2.86
• LOG S: -3.23
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6