7-(cyclopropylmethyl)-2-[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-6-(4-methoxyphenyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase ID: 784518
• Molecular Formular: C23H24N4O4
• Molecular Mass: 420.46106
• Monoisotopic Mass: 420.17975527
• SMILES: c1(nc2n(cc(n(c2=O)CC2CC2)c2ccc(cc2)OC)c1)C(=O)N1C(C=CC1)CO
• Canonical SMILES: OCC1C=CCN1C(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccc(cc1)OC)CC1CC1
• InChI: InChI=1S/C23H24N4O4/c1-31-18-8-6-16(7-9-18)20-13-25-12-19(22(29)26-10-2-3-17(26)14-28)24-21(25)23(30)27(20)11-15-4-5-15/h2-3,6-9,12-13,15,17,28H,4-5,10-11,14H2,1H3
• InChIKey: DJFLGFNUVIBWQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(cyclopropylmethyl)-2-[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-6-(4-methoxyphenyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC Traditional name: 7-(cyclopropylmethyl)-2-[2-(hydroxymethyl)-2,5-dihydropyrrole-1-carbonyl]-6-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-one
• Synonyms: 7-(cyclopropylmethyl)-2-{[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]carbonyl}-6-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8(7H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 0.31
• LOG S: -3.84

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.052108
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2707381
• LogD (pH = 7.4): 1.2707381
• Log P: 1.2707381
• Molar Refractivity: 116.5673 cm^3
• Polarizability: 43.32267 Å^3
• Polar Surface Area: 87.9 Å^2