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

• ChemBase编号: 665085
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNc1ncnc2c1c(C)cc(n2)C)C
• InChI: InChI=1S/C17H22N6/c1-11(2)8-23-10-18-6-14(23)7-19-16-15-12(3)5-13(4)22-17(15)21-9-20-16/h5-6,9-11H,7-8H2,1-4H3,(H,19,20,21,22)
• InChIKey: BKFKNBWBMJRCPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.524277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7529067
• LogD (pH = 7.4): 2.2057176
• Log P: 2.2384052
• 摩尔折射率: 94.4422 cm^3
• 极化性: 34.681274 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.83
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5