5,7-dimethyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 581892
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNc1ncnc2c1c(C)cc(n2)C)C
• InChI: InChI=1S/C17H21N5O/c1-10(2)5-14-7-13(22-23-14)8-18-16-15-11(3)6-12(4)21-17(15)20-9-19-16/h6-7,9-10H,5,8H2,1-4H3,(H,18,19,20,21)
• InChIKey: SUPREQWSBQZFAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,7-dimethyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[(5-isobutylisoxazol-3-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.262093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.858468
• LogD (pH = 7.4): 2.868455
• Log P: 2.8685837
• 摩尔折射率: 92.7121 cm^3
• 极化性: 33.852165 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: 2.35
• LOG S: -3.48
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5