N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-ethyl-N-methylpyrimidin-2-amine

• ChemBase编号: 863647
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: c1(ncc(cn1)CC)N(Cc1noc(c1)C1CC1)C
• Canonical SMILES: CCc1cnc(nc1)N(Cc1noc(c1)C1CC1)C
• InChI: InChI=1S/C14H18N4O/c1-3-10-7-15-14(16-8-10)18(2)9-12-6-13(19-17-12)11-4-5-11/h6-8,11H,3-5,9H2,1-2H3
• InChIKey: IXRCYQXNTCVDSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-ethyl-N-methylpyrimidin-2-amine
• IUPAC传统名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-ethyl-N-methylpyrimidin-2-amine
• 别名: N-[(5-cyclopropylisoxazol-3-yl)methyl]-5-ethyl-N-methylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5871289
• LogD (pH = 7.4): 2.5883608
• Log P: 2.5883765
• 摩尔折射率: 74.6146 cm^3
• 极化性: 27.269472 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: 2.75
• LOG S: -3.43
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5