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

• ChemBase ID: 594201
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: N1(c2c(nc(N3CCC(CC3)(c3cnccc3)O)nc2)CC1)c1ccccc1
• Canonical SMILES: OC1(CCN(CC1)c1ncc2c(n1)CCN2c1ccccc1)c1cccnc1
• InChI: InChI=1S/C22H23N5O/c28-22(17-5-4-11-23-15-17)9-13-26(14-10-22)21-24-16-20-19(25-21)8-12-27(20)18-6-2-1-3-7-18/h1-7,11,15-16,28H,8-10,12-14H2
• InChIKey: GHOMIJUHUOHHHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC Traditional name: 1-{5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}-4-(pyridin-3-yl)piperidin-4-ol
• Synonyms: 1-(5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-pyridin-3-ylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785537
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.256754
• LogD (pH = 7.4): 2.3176742
• Log P: 2.3185081
• Molar Refractivity: 109.2812 cm^3
• Polarizability: 41.071457 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -4.48
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3