1-(7,7-dimethyl-5-{[(3-methylphenyl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-ol

• ChemBase ID: 561133
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: c1(nc2c(C(NCc3cc(ccc3)C)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NCc1cccc(c1)C)(C)C
• InChI: InChI=1S/C23H32N4O/c1-16-5-4-6-17(11-16)14-24-20-12-23(2,3)13-21-19(20)15-25-22(26-21)27-9-7-18(28)8-10-27/h4-6,11,15,18,20,24,28H,7-10,12-14H2,1-3H3
• InChIKey: PTCQYIXCHGGQCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7,7-dimethyl-5-{[(3-methylphenyl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(7,7-dimethyl-5-{[(3-methylphenyl)methyl]amino}-6,8-dihydro-5H-quinazolin-2-yl)piperidin-4-ol
• Synonyms: 1-{7,7-dimethyl-5-[(3-methylbenzyl)amino]-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): 0.41662255
• LogD (pH = 7.4): 1.9595076
• Log P: 3.4006433
• Molar Refractivity: 114.5047 cm^3
• Polarizability: 43.746037 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: 2.74
• LOG S: -5.31
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4