4-hydroxy-2-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}methyl)quinoline-6-carboxamide

• ChemBase ID: 451393
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c12c(nc(cc2O)CNCc2nc3c(c(n2)C)CCCC3)ccc(c1)C(=O)N
• Canonical SMILES: NC(=O)c1ccc2c(c1)c(O)cc(n2)CNCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H23N5O2/c1-12-15-4-2-3-5-17(15)26-20(24-12)11-23-10-14-9-19(27)16-8-13(21(22)28)6-7-18(16)25-14/h6-9,23H,2-5,10-11H2,1H3,(H2,22,28)(H,25,27)
• InChIKey: BTUDVQYUWIXZQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}methyl)quinoline-6-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}methyl)quinoline-6-carboxamide
• Synonyms: 4-hydroxy-2-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}methyl)quinoline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.593681
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.8113424
• LogD (pH = 7.4): 2.0668359
• Log P: 2.0745573
• Molar Refractivity: 106.2019 cm^3
• Polarizability: 41.63168 Å^3
• Polar Surface Area: 114.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.51
• LOG S: -4.09
• Polar Surface Area: 114.02 Å^2
• Rotatable Bonds: 5