2-[4-({5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}amino)-6-methylpyrimidin-2-yl]phenol

• ChemBase ID: 333218
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: c1(nc(cc(n1)C)NCc1nc2c(cn1)CCC2)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCc2ncc3c(n2)CCC3)nc(n1)c1ccccc1O
• InChI: InChI=1S/C19H19N5O/c1-12-9-17(24-19(22-12)14-6-2-3-8-16(14)25)21-11-18-20-10-13-5-4-7-15(13)23-18/h2-3,6,8-10,25H,4-5,7,11H2,1H3,(H,21,22,24)
• InChIKey: YSKMFLRRUUCFJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}amino)-6-methylpyrimidin-2-yl]phenol
• IUPAC Traditional name: 2-[4-({5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}amino)-6-methylpyrimidin-2-yl]phenol
• Synonyms: 2-{4-[(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)amino]-6-methylpyrimidin-2-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.352331
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.3181326
• LogD (pH = 7.4): 3.284081
• Log P: 3.481497
• Molar Refractivity: 108.4581 cm^3
• Polarizability: 36.60373 Å^3
• Polar Surface Area: 83.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.98
• LOG S: -2.18
• Polar Surface Area: 83.82 Å^2
• Rotatable Bonds: 4