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

• ChemBase ID: 785922
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H25N5O2/c1-24-14-10-22-20(24)16-8-12-25(13-9-16)19(27)7-4-11-26-15-23-18-6-3-2-5-17(18)21(26)28/h2-3,5-6,10,14-16H,4,7-9,11-13H2,1H3
• InChIKey: VWITVBOGSLRVDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.39250863
• LogD (pH = 7.4): 1.0577981
• Log P: 1.0904576
• Molar Refractivity: 109.0391 cm^3
• Polarizability: 40.21539 Å^3
• Polar Surface Area: 70.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.87
• LOG S: -2.71
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 5