6-(2-chlorophenyl)-2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase ID: 543702
• Molecular Formular: C22H23ClN4O3
• Molecular Mass: 426.89602
• Monoisotopic Mass: 426.1458683
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2c(Cl)cccc2)c1)C(=O)N1CC(CC1)COC
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CCC(C1)COC)c1ccccc1Cl
• InChI: InChI=1S/C22H23ClN4O3/c1-3-9-27-19(16-6-4-5-7-17(16)23)13-26-12-18(24-20(26)22(27)29)21(28)25-10-8-15(11-25)14-30-2/h3-7,12-13,15H,1,8-11,14H2,2H3
• InChIKey: DQPFYHUTYMGRKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chlorophenyl)-2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC Traditional name: 6-(2-chlorophenyl)-2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazin-8-one
• Synonyms: 7-allyl-6-(2-chlorophenyl)-2-{[3-(methoxymethyl)pyrrolidin-1-yl]carbonyl}imidazo[1,2-a]pyrazin-8(7H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2765458
• LogD (pH = 7.4): 2.2765458
• Log P: 2.2765458
• Molar Refractivity: 116.4112 cm^3
• Polarizability: 43.486145 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.31
• LOG S: -3.43
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6