1-(5-{[(2,5-dimethylphenyl)methyl]amino}-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-ol

• ChemBase ID: 411829
• Molecular Formular: C24H34N4O
• Molecular Mass: 394.55296
• Monoisotopic Mass: 394.27326173
• SMILES: c1(nc2c(C(NCc3c(ccc(c3)C)C)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NCc1cc(C)ccc1C)(C)C
• InChI: InChI=1S/C24H34N4O/c1-16-5-6-17(2)18(11-16)14-25-21-12-24(3,4)13-22-20(21)15-26-23(27-22)28-9-7-19(29)8-10-28/h5-6,11,15,19,21,25,29H,7-10,12-14H2,1-4H3
• InChIKey: XKTVGLYAGDZFAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{[(2,5-dimethylphenyl)methyl]amino}-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(5-{[(2,5-dimethylphenyl)methyl]amino}-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl)piperidin-4-ol
• Synonyms: 1-{5-[(2,5-dimethylbenzyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydro-2-quinazolinyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177564
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8984782
• LogD (pH = 7.4): 2.402674
• Log P: 3.9140646
• Molar Refractivity: 119.5459 cm^3
• Polarizability: 45.51143 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.19
• LOG S: -5.59
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4