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

• ChemBase编号: 475896
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(c2c(nc(cc2C)C)ncn1)N[C@@H](CC(C)C)CO
• Canonical SMILES: OC[C@@H](Nc1ncnc2c1c(C)cc(n2)C)CC(C)C
• InChI: InChI=1S/C15H22N4O/c1-9(2)5-12(7-20)19-15-13-10(3)6-11(4)18-14(13)16-8-17-15/h6,8-9,12,20H,5,7H2,1-4H3,(H,16,17,18,19)/t12-/m0/s1
• InChIKey: PTEFPDGHTKLZLA-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.096944
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2147887
• LogD (pH = 7.4): 2.224875
• Log P: 2.2250051
• 摩尔折射率: 82.7411 cm^3
• 极化性: 30.81638 Å^3
• 极化表面积: 70.93 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: 2
• Log P: 2.06
• LOG S: -2.96
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 5