1-(dimethylamino)-3-(4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperazin-1-yl)propan-2-ol

• ChemBase编号: 534370
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCN(CC(CN(C)C)O)CC1
• Canonical SMILES: CN(CC(CN1CCN(CC1)c1ncnc2c1c(C)cc(n2)C)O)C
• InChI: InChI=1S/C18H28N6O/c1-13-9-14(2)21-17-16(13)18(20-12-19-17)24-7-5-23(6-8-24)11-15(25)10-22(3)4/h9,12,15,25H,5-8,10-11H2,1-4H3
• InChIKey: ZXOGFQQXUKUDQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-3-(4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-3-(4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperazin-1-yl)propan-2-ol
• 别名: 1-(dimethylamino)-3-[4-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.51748
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.7640915
• LogD (pH = 7.4): -0.6450503
• Log P: 1.1151167
• 摩尔折射率: 102.6229 cm^3
• 极化性: 38.66661 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -1.81
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5