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

• ChemBase编号: 343407
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC(CN(C)C)O
• Canonical SMILES: CN(CC(CNc1ncnc2c1c(C)cc(n2)C)O)C
• InChI: InChI=1S/C14H21N5O/c1-9-5-10(2)18-14-12(9)13(16-8-17-14)15-6-11(20)7-19(3)4/h5,8,11,20H,6-7H2,1-4H3,(H,15,16,17,18)
• InChIKey: DCJXJDUIMYDOGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.509476
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4781456
• LogD (pH = 7.4): -0.79958653
• Log P: 0.63273144
• 摩尔折射率: 82.338 cm^3
• 极化性: 30.501461 Å^3
• 极化表面积: 74.17 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: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -0.93
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 5