N,2-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-propylpyrimidin-4-amine

• ChemBase编号: 737316
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(nc(ncc1CCC)C)N(Cc1noc(c1)C)C
• Canonical SMILES: CCCc1cnc(nc1N(Cc1noc(c1)C)C)C
• InChI: InChI=1S/C14H20N4O/c1-5-6-12-8-15-11(3)16-14(12)18(4)9-13-7-10(2)19-17-13/h7-8H,5-6,9H2,1-4H3
• InChIKey: RAYYRRXTBMUFFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-propylpyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-propylpyrimidin-4-amine
• 别名: N,2-dimethyl-N-[(5-methylisoxazol-3-yl)methyl]-5-propylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5880544
• LogD (pH = 7.4): 3.2098963
• Log P: 3.2284708
• 摩尔折射率: 77.0141 cm^3
• 极化性: 27.913803 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: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.38
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5