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

• ChemBase编号: 402300
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: c1(nc(c(o1)C)CN(Cc1ncncc1)C)c1c(ccs1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1sccc1C)Cc1ccncn1
• InChI: InChI=1S/C16H18N4OS/c1-11-5-7-22-15(11)16-19-14(12(2)21-16)9-20(3)8-13-4-6-17-10-18-13/h4-7,10H,8-9H2,1-3H3
• InChIKey: CKCPKOVIRSEMMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})(pyrimidin-4-ylmethyl)amine
• IUPAC传统名: methyl({[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})(pyrimidin-4-ylmethyl)amine
• 别名: N-methyl-1-[5-methyl-2-(3-methyl-2-thienyl)-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): 1.98984
• LogD (pH = 7.4): 2.328743
• Log P: 2.3353415
• 摩尔折射率: 97.725 cm^3
• 极化性: 33.630077 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.16
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5