(1R,2S)-1-{[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}-2,3-dihydro-1H-inden-2-ol

• ChemBase ID: 386831
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: O[C@H]1Cc2c([C@H]1Nc1nc(nc3c1CCNC3)c1ccccn1)cccc2
• InChI: InChI=1S/C21H21N5O/c27-18-11-13-5-1-2-6-14(13)19(18)25-20-15-8-10-22-12-17(15)24-21(26-20)16-7-3-4-9-23-16/h1-7,9,18-19,22,27H,8,10-12H2,(H,24,25,26)/t18-,19+/m0/s1
• InChIKey: MAJUIRZDBKMUHK-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-1-{[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}-2,3-dihydro-1H-inden-2-ol
• IUPAC Traditional name: (1R,2S)-1-{[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}-2,3-dihydro-1H-inden-2-ol
• Synonyms: (1R,2S)-1-[(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]indan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.354394
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.10680347
• LogD (pH = 7.4): 1.8615445
• Log P: 2.6366231
• Molar Refractivity: 115.7021 cm^3
• Polarizability: 40.23382 Å^3
• Polar Surface Area: 82.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.55
• LOG S: -2.13
• Polar Surface Area: 82.96 Å^2
• Rotatable Bonds: 3