(2R)-2-phenyl-2-{[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase ID: 566074
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(N[C@H](c3ccccc3)CO)ncn2)CC1
• Canonical SMILES: OC[C@@H](c1ccccc1)Nc1ncnc2c1CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C21H21N5O2/c27-13-19(15-5-2-1-3-6-15)25-20-17-8-10-26(12-18(17)23-14-24-20)21(28)16-7-4-9-22-11-16/h1-7,9,11,14,19,27H,8,10,12-13H2,(H,23,24,25)/t19-/m0/s1
• InChIKey: HVFOCPJDFYWAJF-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-phenyl-2-{[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC Traditional name: (2R)-2-phenyl-2-{[7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethanol
• Synonyms: (2R)-2-phenyl-2-{[7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.974349
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1125546
• LogD (pH = 7.4): 1.1369455
• Log P: 1.1372628
• Molar Refractivity: 107.9196 cm^3
• Polarizability: 39.893154 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.21
• LOG S: -3.43
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 5