1-{[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]amino}butan-2-ol

• ChemBase ID: 340895
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(NCC(O)CC)CC1
• Canonical SMILES: CCC(CNC1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C)O
• InChI: InChI=1S/C19H28N4O/c1-4-16(24)12-20-15-7-9-23(10-8-15)19-21-14(3)17-11-13(2)5-6-18(17)22-19/h5-6,11,15-16,20,24H,4,7-10,12H2,1-3H3
• InChIKey: YDHQCFVXDBGAQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]amino}butan-2-ol
• IUPAC Traditional name: 1-{[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]amino}butan-2-ol
• Synonyms: 1-{[1-(4,6-dimethyl-2-quinazolinyl)-4-piperidinyl]amino}-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.906409
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5224231
• LogD (pH = 7.4): 0.24487814
• Log P: 2.7494376
• Molar Refractivity: 98.1993 cm^3
• Polarizability: 38.724857 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.69
• LOG S: -4.13
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4