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

• ChemBase ID: 504369
• 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)N1[C@@H](CO)CCC1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CCC[C@@H]1CO)c1ccccc1Cl
• InChI: InChI=1S/C21H21ClN4O3/c1-2-9-26-18(15-7-3-4-8-16(15)22)12-24-11-17(23-19(24)21(26)29)20(28)25-10-5-6-14(25)13-27/h2-4,7-8,11-12,14,27H,1,5-6,9-10,13H2/t14-/m1/s1
• InChIKey: AYYPURQXXPKMBQ-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0332334
• LogD (pH = 7.4): 2.0332334
• Log P: 2.0332334
• Molar Refractivity: 111.321 cm^3
• Polarizability: 41.582047 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.85
• LOG S: -2.94
• Polar Surface Area: 79.84 Å^2
• Rotatable Bonds: 5