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

• ChemBase ID: 562198
• Molecular Formular: C12H16N4O2
• Molecular Mass: 248.28104
• Monoisotopic Mass: 248.12732577
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NC[C@H](O)CO
• Canonical SMILES: OC[C@H](CNc1ncnc2c1c(C)cc(n2)C)O
• InChI: InChI=1S/C12H16N4O2/c1-7-3-8(2)16-12-10(7)11(14-6-15-12)13-4-9(18)5-17/h3,6,9,17-18H,4-5H2,1-2H3,(H,13,14,15,16)/t9-/m0/s1
• InChIKey: DYMDPOALHJGJCE-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9914665
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.0866935
• LogD (pH = 7.4): -0.0761513
• Log P: -0.07601507
• Molar Refractivity: 70.6112 cm^3
• Polarizability: 25.927835 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.93
• LOG S: -0.22
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 4