N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase ID: 639556
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(nc(nc2c1cccn2)C)N[C@@H]1[C@@H](OCc2ccccc2)CCCC1
• Canonical SMILES: Cc1nc(N[C@H]2CCCC[C@@H]2OCc2ccccc2)c2c(n1)nccc2
• InChI: InChI=1S/C21H24N4O/c1-15-23-20-17(10-7-13-22-20)21(24-15)25-18-11-5-6-12-19(18)26-14-16-8-3-2-4-9-16/h2-4,7-10,13,18-19H,5-6,11-12,14H2,1H3,(H,22,23,24,25)/t18-,19-/m0/s1
• InChIKey: LMJRHJGMOLYKRH-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• Synonyms: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.752401
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.223122
• LogD (pH = 7.4): 4.223186
• Log P: 4.223187
• Molar Refractivity: 105.0876 cm^3
• Polarizability: 39.841805 Å^3
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.25
• LOG S: -5.51
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 5