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

• ChemBase编号: 626146
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN(Cc1ncncc1)C
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN(Cc1ccncn1)C
• InChI: InChI=1S/C18H20N4OS/c1-13-17(11-22(2)10-15-8-9-19-12-20-15)21-18(23-13)14-4-6-16(24-3)7-5-14/h4-9,12H,10-11H2,1-3H3
• InChIKey: FPCXKEORVFJIBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3120477
• LogD (pH = 7.4): 2.6659586
• Log P: 2.6729891
• 摩尔折射率: 108.5528 cm^3
• 极化性: 38.086414 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: 2.74
• LOG S: -3.01
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6