6-(2-chlorophenyl)-7-(cyclopropylmethyl)-N-(3-hydroxypropyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase ID: 782570
• Molecular Formular: C20H21ClN4O3
• Molecular Mass: 400.85874
• Monoisotopic Mass: 400.13021823
• SMILES: n1(c(cn2c(nc(c2)C(=O)NCCCO)c1=O)c1c(Cl)cccc1)CC1CC1
• Canonical SMILES: OCCCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)CC1CC1
• InChI: InChI=1S/C20H21ClN4O3/c21-15-5-2-1-4-14(15)17-12-24-11-16(19(27)22-8-3-9-26)23-18(24)20(28)25(17)10-13-6-7-13/h1-2,4-5,11-13,26H,3,6-10H2,(H,22,27)
• InChIKey: ROSZNZGDBJSTGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chlorophenyl)-7-(cyclopropylmethyl)-N-(3-hydroxypropyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 6-(2-chlorophenyl)-7-(cyclopropylmethyl)-N-(3-hydroxypropyl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• Synonyms: 6-(2-chlorophenyl)-7-(cyclopropylmethyl)-N-(3-hydroxypropyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.937907
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.45328
• LogD (pH = 7.4): 1.4532799
• Log P: 1.45328
• Molar Refractivity: 106.8578 cm^3
• Polarizability: 39.99708 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.48
• LOG S: -3.39
• Polar Surface Area: 88.63 Å^2
• Rotatable Bonds: 7