3-(2-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 493949
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1CCC(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1ccnc1C)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-15-21-8-11-24(15)12-16-6-9-23(10-7-16)19(26)13-25-14-22-18-5-3-2-4-17(18)20(25)27/h2-5,8,11,14,16H,6-7,9-10,12-13H2,1H3
• InChIKey: QNVKMYBIDBLDGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2-{4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)quinazolin-4-one
• Synonyms: 3-(2-{4-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}-2-oxoethyl)-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Log P: 0.5655647
• Molar Refractivity: 104.1275 cm^3
• Polarizability: 38.30358 Å^3
• Polar Surface Area: 70.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.239166
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.44823354
• LogD (pH = 7.4): 0.32125574

供应商提供(Chembridge)

• Log P: 0.76
• LOG S: -2.51
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0