(1R,2R)-1-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)-2,3-dihydro-1H-inden-2-ol

• ChemBase ID: 342489
• Molecular Formular: C17H16N4O
• Molecular Mass: 292.33514
• Monoisotopic Mass: 292.13241115
• SMILES: c1(nc(nc2c1cccn2)C)N[C@@H]1c2c(C[C@H]1O)cccc2
• Canonical SMILES: Cc1nc(N[C@H]2[C@H](O)Cc3c2cccc3)c2c(n1)nccc2
• InChI: InChI=1S/C17H16N4O/c1-10-19-16-13(7-4-8-18-16)17(20-10)21-15-12-6-3-2-5-11(12)9-14(15)22/h2-8,14-15,22H,9H2,1H3,(H,18,19,20,21)/t14-,15-/m1/s1
• InChIKey: LCMOUHOCJHTMMG-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-1-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)-2,3-dihydro-1H-inden-2-ol
• IUPAC Traditional name: (1R,2R)-1-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)-2,3-dihydro-1H-inden-2-ol
• Synonyms: (1R,2R)-1-[(2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]indan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.316356
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4665842
• LogD (pH = 7.4): 2.4666424
• Log P: 2.4666433
• Molar Refractivity: 86.903 cm^3
• Polarizability: 32.312527 Å^3
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.01
• LOG S: -3.04
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 2