N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,5,7-trimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 436197
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c12c(nc(cc2C)C)ncnc1N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H22N6/c1-10-8-11(2)20-16-15(10)17(19-9-18-16)23(5)7-6-14-12(3)21-22-13(14)4/h8-9H,6-7H2,1-5H3,(H,21,22)
• InChIKey: XPHQZLSVCBHQEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,5,7-trimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,5,7-trimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,5,7-trimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.27384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5154948
• LogD (pH = 7.4): 2.5277793
• Log P: 2.5279374
• 摩尔折射率: 95.3874 cm^3
• 极化性: 34.52051 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.57
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4