6-ethoxy-2-[2-(4-methoxypiperidine-1-carbonyl)pyrrolidin-1-yl]-4-methylquinazoline

• ChemBase ID: 501780
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(N2C(C(=O)N3CCC(CC3)OC)CCC2)nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)N1CCC(CC1)OC
• InChI: InChI=1S/C22H30N4O3/c1-4-29-17-7-8-19-18(14-17)15(2)23-22(24-19)26-11-5-6-20(26)21(27)25-12-9-16(28-3)10-13-25/h7-8,14,16,20H,4-6,9-13H2,1-3H3
• InChIKey: MOFUZGHEEXLIKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-2-[2-(4-methoxypiperidine-1-carbonyl)pyrrolidin-1-yl]-4-methylquinazoline
• IUPAC Traditional name: 6-ethoxy-2-[2-(4-methoxypiperidine-1-carbonyl)pyrrolidin-1-yl]-4-methylquinazoline
• Synonyms: 6-ethoxy-2-{2-[(4-methoxy-1-piperidinyl)carbonyl]-1-pyrrolidinyl}-4-methylquinazoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.02367
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2043386
• LogD (pH = 7.4): 2.2392676
• Log P: 2.239732
• Molar Refractivity: 112.4404 cm^3
• Polarizability: 44.004227 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.69
• LOG S: -3.72
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 2