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

• ChemBase ID: 475896
• Molecular Formular: C15H22N4O
• Molecular Mass: 274.36138
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)-4-methylpentan-1-ol
• IUPAC Traditional name: (2S)-2-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)-4-methylpentan-1-ol
• Synonyms: (2S)-2-[(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-methylpentan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.096944
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2147887
• LogD (pH = 7.4): 2.224875
• Log P: 2.2250051
• Molar Refractivity: 82.7411 cm^3
• Polarizability: 30.81638 Å^3
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.06
• LOG S: -2.96
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 5