methyl (2R)-2-{[1-(4,7-dimethylquinazolin-2-yl)piperidin-4-yl]formamido}propanoate

• ChemBase ID: 451707
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)N[C@@H](C(=O)OC)C)CC1
• Canonical SMILES: COC(=O)[C@H](NC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)C
• InChI: InChI=1S/C20H26N4O3/c1-12-5-6-16-13(2)22-20(23-17(16)11-12)24-9-7-15(8-10-24)18(25)21-14(3)19(26)27-4/h5-6,11,14-15H,7-10H2,1-4H3,(H,21,25)/t14-/m1/s1
• InChIKey: NOQGJMUOBRRUIP-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{[1-(4,7-dimethylquinazolin-2-yl)piperidin-4-yl]formamido}propanoate
• IUPAC Traditional name: methyl (2R)-2-{[1-(4,7-dimethylquinazolin-2-yl)piperidin-4-yl]formamido}propanoate
• Synonyms: methyl N-{[1-(4,7-dimethyl-2-quinazolinyl)-4-piperidinyl]carbonyl}-D-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.25563
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.374495
• LogD (pH = 7.4): 2.536637
• Log P: 2.5391698
• Molar Refractivity: 103.2562 cm^3
• Polarizability: 40.37017 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.59
• LOG S: -5.67
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4