4-(2,6-dimethylpyridin-3-yl)-N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 339071
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(onc(c1)CC)C(Nc1nc(c2c(nc(cc2)C)C)ccn1)C
• Canonical SMILES: CCc1noc(c1)C(Nc1nccc(n1)c1ccc(nc1C)C)C
• InChI: InChI=1S/C18H21N5O/c1-5-14-10-17(24-23-14)13(4)21-18-19-9-8-16(22-18)15-7-6-11(2)20-12(15)3/h6-10,13H,5H2,1-4H3,(H,19,21,22)
• InChIKey: YXXGURKXAVGEKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-[1-(3-ethylisoxazol-5-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.386328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0474756
• LogD (pH = 7.4): 2.5255337
• Log P: 2.536944
• 摩尔折射率: 94.2217 cm^3
• 极化性: 36.11883 Å^3
• 极化表面积: 76.73 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: 1
• Log P: 2.58
• LOG S: -3.76
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5