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

• ChemBase编号: 767884
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(c1nccc(n1)c1ccc(nc1C)C)C
• InChI: InChI=1S/C18H21N5O/c1-5-14-10-15(24-22-14)11-23(4)18-19-9-8-17(21-18)16-7-6-12(2)20-13(16)3/h6-10H,5,11H2,1-4H3
• InChIKey: NQHBLWVBWSBKRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2675822
• LogD (pH = 7.4): 2.7442453
• Log P: 2.7556345
• 摩尔折射率: 94.0377 cm^3
• 极化性: 36.118847 Å^3
• 极化表面积: 67.94 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: 3.24
• LOG S: -4.33
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5