6-(2-chlorophenyl)-2-(4-hydroxypiperidine-1-carbonyl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase ID: 782558
• Molecular Formular: C21H21ClN4O3
• Molecular Mass: 412.86944
• Monoisotopic Mass: 412.13021823
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2c(Cl)cccc2)c1)C(=O)N1CCC(CC1)O
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CCC(CC1)O)c1ccccc1Cl
• InChI: InChI=1S/C21H21ClN4O3/c1-2-9-26-18(15-5-3-4-6-16(15)22)13-25-12-17(23-19(25)21(26)29)20(28)24-10-7-14(27)8-11-24/h2-6,12-14,27H,1,7-11H2
• InChIKey: YUWNEELNXPLXOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chlorophenyl)-2-(4-hydroxypiperidine-1-carbonyl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC Traditional name: 6-(2-chlorophenyl)-2-(4-hydroxypiperidine-1-carbonyl)-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazin-8-one
• Synonyms: 7-allyl-6-(2-chlorophenyl)-2-[(4-hydroxypiperidin-1-yl)carbonyl]imidazo[1,2-a]pyrazin-8(7H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5758305
• LogD (pH = 7.4): 1.5758305
• Log P: 1.5758305
• Molar Refractivity: 111.5418 cm^3
• Polarizability: 41.582073 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -3.07
• Polar Surface Area: 79.84 Å^2
• Rotatable Bonds: 4