N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,2-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 851929
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c1(CN(c2c3c(nc(n2)C)nccc3)C)c(onc1C)C
• Canonical SMILES: Cc1nc2ncccc2c(n1)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C15H17N5O/c1-9-13(10(2)21-19-9)8-20(4)15-12-6-5-7-16-14(12)17-11(3)18-15/h5-7H,8H2,1-4H3
• InChIKey: ZEIHYHWECXVENL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.471441
• LogD (pH = 7.4): 2.4715304
• Log P: 2.4715316
• 摩尔折射率: 83.3787 cm^3
• 极化性: 30.17105 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.67
• LOG S: -3.44
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3