[(2S)-1-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carbonyl]pyrrolidin-2-yl]methanol

• ChemBase ID: 392160
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)N2[C@H](CO)CCC2)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)OC
• InChI: InChI=1S/C21H28N4O3/c1-14-18-8-7-17(28-2)11-19(18)23-21(22-14)24-9-3-5-15(12-24)20(27)25-10-4-6-16(25)13-26/h7-8,11,15-16,26H,3-6,9-10,12-13H2,1-2H3/t15?,16-/m0/s1
• InChIKey: UPRDLSPIRJOKBC-LYKKTTPLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carbonyl]pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carbonyl]pyrrolidin-2-yl]methanol
• Synonyms: ((2S)-1-{[1-(7-methoxy-4-methyl-2-quinazolinyl)-3-piperidinyl]carbonyl}-2-pyrrolidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094468
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6496977
• LogD (pH = 7.4): 1.8276508
• Log P: 1.8304815
• Molar Refractivity: 107.5768 cm^3
• Polarizability: 42.090122 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -4.4
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 3