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

• ChemBase编号: 493621
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(onc(c1)C)CN(Cc1nc(ncc1)C(C)C)C
• Canonical SMILES: CN(Cc1onc(c1)C)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C14H20N4O/c1-10(2)14-15-6-5-12(16-14)8-18(4)9-13-7-11(3)17-19-13/h5-7,10H,8-9H2,1-4H3
• InChIKey: KWIFMHFSJLDHPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5838099
• LogD (pH = 7.4): 2.0846663
• Log P: 2.096849
• 摩尔折射率: 75.0922 cm^3
• 极化性: 28.37041 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: 0.78
• LOG S: -0.76
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5