(4S,4aS,8aS)-4-phenyl-1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)-decahydroquinolin-4-ol

• ChemBase ID: 605952
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: [C@]1([C@@H]2[C@@H](N(Cc3cnc(nc3)NC(C)C)CC1)CCCC2)(c1ccccc1)O
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)C
• InChI: InChI=1S/C23H32N4O/c1-17(2)26-22-24-14-18(15-25-22)16-27-13-12-23(28,19-8-4-3-5-9-19)20-10-6-7-11-21(20)27/h3-5,8-9,14-15,17,20-21,28H,6-7,10-13,16H2,1-2H3,(H,24,25,26)/t20-,21-,23+/m0/s1
• InChIKey: VKPSPBZEEQXYPC-QNWVGRARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,8aS)-4-phenyl-1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)-decahydroquinolin-4-ol
• IUPAC Traditional name: (4S,4aS,8aS)-1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}-4-phenyl-octahydroquinolin-4-ol
• Synonyms: (4S*,4aS*,8aS*)-1-{[2-(isopropylamino)-5-pyrimidinyl]methyl}-4-phenyldecahydro-4-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.782534
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.29041094
• LogD (pH = 7.4): 2.0091524
• Log P: 3.2816446
• Molar Refractivity: 114.9567 cm^3
• Polarizability: 43.902344 Å^3
• Polar Surface Area: 61.28 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: 2.66
• LOG S: -3.24
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5