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

• ChemBase ID: 833108
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: c1(nc2c(C(NCc3cn(nc3)CC)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: CCn1ncc(c1)CNC1CC(C)(C)Cc2c1cnc(n2)N1CCC(CC1)O
• InChI: InChI=1S/C21H32N6O/c1-4-27-14-15(12-24-27)11-22-18-9-21(2,3)10-19-17(18)13-23-20(25-19)26-7-5-16(28)6-8-26/h12-14,16,18,22,28H,4-11H2,1-3H3
• InChIKey: DYQXYNGVDFCBES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 42.385727 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.177564
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.98786503
• LogD (pH = 7.4): 0.73090994
• Log P: 1.67189
• Molar Refractivity: 123.1155 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 2
• Log P: 0.88
• LOG S: -4.81