(2S)-2-phenyl-2-{[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol

• ChemBase ID: 716379
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(nc(nc2c1CCNCC2)c1ccncc1)N[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)Nc1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C21H23N5O/c27-14-19(15-4-2-1-3-5-15)25-21-17-8-12-23-13-9-18(17)24-20(26-21)16-6-10-22-11-7-16/h1-7,10-11,19,23,27H,8-9,12-14H2,(H,24,25,26)/t19-/m1/s1
• InChIKey: GFXAYNQOYKJTSF-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-phenyl-2-{[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol
• IUPAC Traditional name: (2S)-2-phenyl-2-{[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol
• Synonyms: (2S)-2-phenyl-2-[(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.008448
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.9479808
• LogD (pH = 7.4): 0.2372639
• Log P: 2.3476927
• Molar Refractivity: 117.7937 cm^3
• Polarizability: 40.962013 Å^3
• Polar Surface Area: 82.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.59
• LOG S: -2.19
• Polar Surface Area: 82.96 Å^2
• Rotatable Bonds: 5