N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N,5,6-trimethylpyrimidin-4-amine

• ChemBase编号: 746356
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: c1(c(c(ncn1)C)C)N(Cc1noc(c1)C1CC1)C
• Canonical SMILES: CN(c1ncnc(c1C)C)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C14H18N4O/c1-9-10(2)15-8-16-14(9)18(3)7-12-6-13(19-17-12)11-4-5-11/h6,8,11H,4-5,7H2,1-3H3
• InChIKey: RLWOTQBEIJALJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N,5,6-trimethylpyrimidin-4-amine
• IUPAC传统名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N,5,6-trimethylpyrimidin-4-amine
• 别名: N-[(5-cyclopropylisoxazol-3-yl)methyl]-N,5,6-trimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7322371
• LogD (pH = 7.4): 2.1805
• Log P: 2.1908495
• 摩尔折射率: 74.9726 cm^3
• 极化性: 27.19045 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.95
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4