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

• ChemBase编号: 582634
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(oc(c1CN(C(c1ncncc1)C)C)C)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nc(c(o1)C)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C17H20N4O2/c1-11-5-6-16(22-11)17-20-15(13(3)23-17)9-21(4)12(2)14-7-8-18-10-19-14/h5-8,10,12H,9H2,1-4H3
• InChIKey: OGQBXJBCVQMYPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: methyl({[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-methyl-N-{[5-methyl-2-(5-methyl-2-furyl)-1,3-oxazol-4-yl]methyl}-1-(4-pyrimidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3761777
• LogD (pH = 7.4): 1.8617821
• Log P: 1.8733443
• 摩尔折射率: 97.8284 cm^3
• 极化性: 33.68589 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.26
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5