{4-[({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)methyl]oxan-4-yl}methanol

• ChemBase ID: 436820
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC1(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)CNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C16H22N4O2/c1-11-7-12(2)20-15-13(11)14(18-10-19-15)17-8-16(9-21)3-5-22-6-4-16/h7,10,21H,3-6,8-9H2,1-2H3,(H,17,18,19,20)
• InChIKey: NOASQEYWKDPMER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)methyl]oxan-4-yl}methanol
• IUPAC Traditional name: {4-[({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)methyl]oxan-4-yl}methanol
• Synonyms: (4-{[(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.062987
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7524457
• LogD (pH = 7.4): 0.7632982
• Log P: 0.7634384
• Molar Refractivity: 87.8227 cm^3
• Polarizability: 32.626987 Å^3
• Polar Surface Area: 80.16 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: 0.46
• LOG S: -1.8
• Polar Surface Area: 80.16 Å^2
• Rotatable Bonds: 4