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

• ChemBase ID: 762974
• Molecular Formular: C22H32N6O
• Molecular Mass: 396.52908
• Monoisotopic Mass: 396.26375967
• SMILES: c1(nc2c(cn1)C(NCc1cnc(nc1)CCC)CCC2)N1CCC(CC1)CO
• Canonical SMILES: CCCc1ncc(cn1)CNC1CCCc2c1cnc(n2)N1CCC(CC1)CO
• InChI: InChI=1S/C22H32N6O/c1-2-4-21-24-12-17(13-25-21)11-23-19-5-3-6-20-18(19)14-26-22(27-20)28-9-7-16(15-29)8-10-28/h12-14,16,19,23,29H,2-11,15H2,1H3
• InChIKey: AUDGYNFYSPTGSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467147
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.13685457
• LogD (pH = 7.4): 1.6167827
• Log P: 2.3619962
• Molar Refractivity: 115.7744 cm^3
• Polarizability: 43.791374 Å^3
• Polar Surface Area: 87.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.92
• LOG S: -4.82
• Polar Surface Area: 87.06 Å^2
• Rotatable Bonds: 5