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

• ChemBase ID: 537293
• Molecular Formular: C18H30N4O
• Molecular Mass: 318.457
• Monoisotopic Mass: 318.2419616
• SMILES: c1(nc2c(C(NC(C)C)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NC(C)C)(C)C
• InChI: InChI=1S/C18H30N4O/c1-12(2)20-15-9-18(3,4)10-16-14(15)11-19-17(21-16)22-7-5-13(23)6-8-22/h11-13,15,20,23H,5-10H2,1-4H3
• InChIKey: XVTSFFQRJSKACF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177565
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2298678
• LogD (pH = 7.4): -0.09915121
• Log P: 1.9361318
• Molar Refractivity: 94.0183 cm^3
• Polarizability: 36.064587 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.92
• LOG S: -3.66
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 2