methyl({[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 709112
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: n1c(occ1CN(C(c1ncncc1)C)C)C(C)C
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C14H20N4O/c1-10(2)14-17-12(8-19-14)7-18(4)11(3)13-5-6-15-9-16-13/h5-6,8-11H,7H2,1-4H3
• InChIKey: GWGGHDILUNNXTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: [(2-isopropyl-1,3-oxazol-4-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5328758
• LogD (pH = 7.4): 1.7521389
• Log P: 1.7557915
• 摩尔折射率: 73.6786 cm^3
• 极化性: 28.445099 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: 0.47
• LOG S: -0.49
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5