[(2S)-1-[1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carbonyl]pyrrolidin-2-yl]methanol

• ChemBase ID: 363101
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)N2[C@H](CO)CCC2)CC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C21H28N4O2/c1-14-5-6-19-18(12-14)15(2)22-21(23-19)24-10-7-16(8-11-24)20(27)25-9-3-4-17(25)13-26/h5-6,12,16-17,26H,3-4,7-11,13H2,1-2H3/t17-/m0/s1
• InChIKey: ZZXUHANATFLCOR-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-[1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carbonyl]pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-[1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carbonyl]pyrrolidin-2-yl]methanol
• Synonyms: ((2S)-1-{[1-(4,6-dimethyl-2-quinazolinyl)-4-piperidinyl]carbonyl}-2-pyrrolidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094469
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.291874
• LogD (pH = 7.4): 2.3449452
• Log P: 2.3456666
• Molar Refractivity: 106.3088 cm^3
• Polarizability: 41.3377 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -4.93
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3