2-[(3S)-3-aminopiperidine-1-carbonyl]-6-(4-fluorophenyl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase ID: 821435
• Molecular Formular: C19H20FN5O2
• Molecular Mass: 369.3928032
• Monoisotopic Mass: 369.16010313
• SMILES: c1(nc2n(cc(n(c2=O)C)c2ccc(cc2)F)c1)C(=O)N1C[C@@H](N)CCC1
• Canonical SMILES: N[C@H]1CCCN(C1)C(=O)c1nc2n(c1)cc(n(c2=O)C)c1ccc(cc1)F
• InChI: InChI=1S/C19H20FN5O2/c1-23-16(12-4-6-13(20)7-5-12)11-25-10-15(22-17(25)19(23)27)18(26)24-8-2-3-14(21)9-24/h4-7,10-11,14H,2-3,8-9,21H2,1H3/t14-/m0/s1
• InChIKey: YVLOKDQVVVGLJZ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-3-aminopiperidine-1-carbonyl]-6-(4-fluorophenyl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC Traditional name: 2-[(3S)-3-aminopiperidine-1-carbonyl]-6-(4-fluorophenyl)-7-methylimidazo[1,2-a]pyrazin-8-one
• Synonyms: 2-{[(3S)-3-aminopiperidin-1-yl]carbonyl}-6-(4-fluorophenyl)-7-methylimidazo[1,2-a]pyrazin-8(7H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2456422
• LogD (pH = 7.4): -1.2440205
• Log P: 0.733759
• Molar Refractivity: 99.2274 cm^3
• Polarizability: 36.839294 Å^3
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.15
• LOG S: -3.08
• Polar Surface Area: 85.63 Å^2
• Rotatable Bonds: 2