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

• ChemBase编号: 677669
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c1(c(n(nc1C)CC)C)CNc1c2c(nc(cc2C)C)ncn1
• Canonical SMILES: CCn1nc(c(c1C)CNc1ncnc2c1c(C)cc(n2)C)C
• InChI: InChI=1S/C17H22N6/c1-6-23-13(5)14(12(4)22-23)8-18-16-15-10(2)7-11(3)21-17(15)20-9-19-16/h7,9H,6,8H2,1-5H3,(H,18,19,20,21)
• InChIKey: YNVPXYSKPMJVOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 34.51478 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 17.197659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.072208
• LogD (pH = 7.4): 2.0843382
• Log P: 2.0844946
• 摩尔折射率: 106.3622 cm^3

Provided by Chembridge

• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.18