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

• ChemBase编号: 589593
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(nc(nc2c1cccn2)C)NCc1cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)CNc1nc(C)nc2c1cccn2)C
• InChI: InChI=1S/C16H19N5O/c1-10(2)7-12-8-13(22-21-12)9-18-16-14-5-4-6-17-15(14)19-11(3)20-16/h4-6,8,10H,7,9H2,1-3H3,(H,17,18,19,20)
• InChIKey: QXROUFFOIWRYQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.102768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9219158
• LogD (pH = 7.4): 2.9219816
• Log P: 2.9219825
• 摩尔折射率: 87.6482 cm^3
• 极化性: 32.087627 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: 1.49
• LOG S: -3.81
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5