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

• ChemBase ID: 583393
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: N1(c2c(nc(nc2)NC2CCN(C(=O)C(C)C)CC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ncc2c(n1)CCN2c1ccccc1)C(C)C
• InChI: InChI=1S/C21H27N5O/c1-15(2)20(27)25-11-8-16(9-12-25)23-21-22-14-19-18(24-21)10-13-26(19)17-6-4-3-5-7-17/h3-7,14-16H,8-13H2,1-2H3,(H,22,23,24)
• InChIKey: IRIXDNNBJFKURR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[4-({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 2-methyl-1-[4-({5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)piperidin-1-yl]propan-1-one
• Synonyms: N-(1-isobutyrylpiperidin-4-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.948912
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4214466
• LogD (pH = 7.4): 2.4317036
• Log P: 2.431836
• Molar Refractivity: 107.9005 cm^3
• Polarizability: 40.33731 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -4.36
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4