(4-{[3-(1-methyl-1H-pyrazol-4-yl)propyl]amino}quinazolin-2-yl)methanol

• ChemBase ID: 569426
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: n1c(c2c(nc1CO)cccc2)NCCCc1cn(nc1)C
• Canonical SMILES: OCc1nc(NCCCc2cnn(c2)C)c2c(n1)cccc2
• InChI: InChI=1S/C16H19N5O/c1-21-10-12(9-18-21)5-4-8-17-16-13-6-2-3-7-14(13)19-15(11-22)20-16/h2-3,6-7,9-10,22H,4-5,8,11H2,1H3,(H,17,19,20)
• InChIKey: RZTYFXMMDJKNBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[3-(1-methyl-1H-pyrazol-4-yl)propyl]amino}quinazolin-2-yl)methanol
• IUPAC Traditional name: (4-{[3-(1-methylpyrazol-4-yl)propyl]amino}quinazolin-2-yl)methanol
• Synonyms: (4-{[3-(1-methyl-1H-pyrazol-4-yl)propyl]amino}quinazolin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.568022
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0467067
• LogD (pH = 7.4): 2.0858285
• Log P: 2.0863512
• Molar Refractivity: 98.5064 cm^3
• Polarizability: 33.253048 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.54
• LOG S: -3.2
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6