1-[2-({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)ethyl]piperidin-3-ol

• ChemBase ID: 739802
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: N1(c2c(nc(nc2)NCCN2CC(O)CCC2)CC1)c1ccccc1
• Canonical SMILES: OC1CCCN(C1)CCNc1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C19H25N5O/c25-16-7-4-10-23(14-16)12-9-20-19-21-13-18-17(22-19)8-11-24(18)15-5-2-1-3-6-15/h1-3,5-6,13,16,25H,4,7-12,14H2,(H,20,21,22)
• InChIKey: JAVHYIPOIQYGLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)ethyl]piperidin-3-ol
• IUPAC Traditional name: 1-[2-({5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)ethyl]piperidin-3-ol
• Synonyms: 1-{2-[(5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]ethyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.883671
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7894958
• LogD (pH = 7.4): 0.9803398
• Log P: 1.7287204
• Molar Refractivity: 100.4994 cm^3
• Polarizability: 37.591587 Å^3
• Polar Surface Area: 64.52 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: 3.56
• LOG S: -3.71
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 5