methyl (2S)-3-methyl-2-{[1-(4-methylquinazolin-2-yl)piperidin-4-yl]formamido}butanoate

• ChemBase ID: 349552
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)N[C@H](C(=O)OC)C(C)C)CC1
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C21H28N4O3/c1-13(2)18(20(27)28-4)24-19(26)15-9-11-25(12-10-15)21-22-14(3)16-7-5-6-8-17(16)23-21/h5-8,13,15,18H,9-12H2,1-4H3,(H,24,26)/t18-/m0/s1
• InChIKey: YCFOLRMLLANDJV-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-methyl-2-{[1-(4-methylquinazolin-2-yl)piperidin-4-yl]formamido}butanoate
• IUPAC Traditional name: methyl (2S)-3-methyl-2-{[1-(4-methylquinazolin-2-yl)piperidin-4-yl]formamido}butanoate
• Synonyms: methyl N-{[1-(4-methyl-2-quinazolinyl)-4-piperidinyl]carbonyl}-L-valinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.27602
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8712785
• LogD (pH = 7.4): 2.9126835
• Log P: 2.9132435
• Molar Refractivity: 107.2106 cm^3
• Polarizability: 42.290096 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.02
• LOG S: -5.44
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4