methyl 3-[4-({methyl[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]propanoate

• ChemBase ID: 514058
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(Cc1cn(nc1)CCC(=O)OC)C
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C18H21N5O3/c1-22(10-13-9-19-23(11-13)8-7-17(24)26-2)12-16-20-15-6-4-3-5-14(15)18(25)21-16/h3-6,9,11H,7-8,10,12H2,1-2H3,(H,20,21,25)
• InChIKey: XRGIKKHZKQIXNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[4-({methyl[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]propanoate
• IUPAC Traditional name: methyl 3-[4-({methyl[(4-oxo-3H-quinazolin-2-yl)methyl]amino}methyl)pyrazol-1-yl]propanoate
• Synonyms: methyl 3-[4-({methyl[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]amino}methyl)-1H-pyrazol-1-yl]propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.657269
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.34163606
• LogD (pH = 7.4): 0.669639
• Log P: 0.6781623
• Molar Refractivity: 109.888 cm^3
• Polarizability: 36.59309 Å^3
• Polar Surface Area: 88.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.99
• LOG S: -2.64
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 8