1-[2-({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)ethyl]piperidin-4-ol

• ChemBase ID: 504657
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: N1(c2c(nc(nc2)NCCN2CCC(CC2)O)CC1)c1ccccc1
• Canonical SMILES: OC1CCN(CC1)CCNc1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C19H25N5O/c25-16-6-10-23(11-7-16)13-9-20-19-21-14-18-17(22-19)8-12-24(18)15-4-2-1-3-5-15/h1-5,14,16,25H,6-13H2,(H,20,21,22)
• InChIKey: OQQPZNRSEFVRSK-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-4-ol
• IUPAC Traditional name: 1-[2-({5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)ethyl]piperidin-4-ol
• Synonyms: 1-{2-[(5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]ethyl}piperidin-4-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 2.64
• LOG S: -2.92

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.173905
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1580793
• LogD (pH = 7.4): 0.6019059
• Log P: 1.2713175
• Molar Refractivity: 100.7202 cm^3
• Polarizability: 37.591587 Å^3
• Polar Surface Area: 64.52 Å^2