(2R)-2-{[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]amino}-2-phenylethan-1-ol

• ChemBase ID: 576603
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: n1c(c2c(nc1N(C)C)CCCC2)N[C@H](c1ccccc1)CO
• Canonical SMILES: OC[C@@H](c1ccccc1)Nc1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C18H24N4O/c1-22(2)18-20-15-11-7-6-10-14(15)17(21-18)19-16(12-23)13-8-4-3-5-9-13/h3-5,8-9,16,23H,6-7,10-12H2,1-2H3,(H,19,20,21)/t16-/m0/s1
• InChIKey: VDQDMSVSGXAIAE-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]amino}-2-phenylethan-1-ol
• IUPAC Traditional name: (2R)-2-{[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]amino}-2-phenylethanol
• Synonyms: (2R)-2-{[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]amino}-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.010979
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7819091
• LogD (pH = 7.4): 3.0941575
• Log P: 3.3241093
• Molar Refractivity: 95.2377 cm^3
• Polarizability: 34.869713 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.47
• LOG S: -4.44
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5