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

• ChemBase ID: 530930
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: c1(nc2c(cn1)C(NCc1cc(c(cc1)OC)C)CCC2)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NCc1ccc(c(c1)C)OC
• InChI: InChI=1S/C23H32N4O2/c1-16-12-18(6-7-22(16)29-2)13-24-20-4-3-5-21-19(20)14-25-23(26-21)27-10-8-17(15-28)9-11-27/h6-7,12,14,17,20,24,28H,3-5,8-11,13,15H2,1-2H3
• InChIKey: YRILRPRLACSCJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(5-{[(4-methoxy-3-methylphenyl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(5-{[(4-methoxy-3-methylphenyl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• Synonyms: (1-{5-[(4-methoxy-3-methylbenzyl)amino]-5,6,7,8-tetrahydro-2-quinazolinyl}-4-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467147
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.21335696
• LogD (pH = 7.4): 1.8297775
• Log P: 3.1165066
• Molar Refractivity: 116.7622 cm^3
• Polarizability: 44.41493 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.24
• LOG S: -4.92
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 5