3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine

• ChemBase ID: 550606
• Molecular Formular: C26H24N4O2
• Molecular Mass: 424.49436
• Monoisotopic Mass: 424.18992603
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C(c1ccc2c3c1cccc3CC2)C1CCCN(C1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C26H24N4O2/c1-16-23(30-14-4-12-27-26(30)28-16)25(32)29-13-3-6-19(15-29)24(31)21-11-10-18-9-8-17-5-2-7-20(21)22(17)18/h2,4-5,7,10-12,14,19H,3,6,8-9,13,15H2,1H3
• InChIKey: VQYHINMOVUJSMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine
• IUPAC Traditional name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine
• Synonyms: 1,2-dihydro-5-acenaphthylenyl{1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.305655
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6924338
• LogD (pH = 7.4): 2.6925085
• Log P: 2.6925094
• Molar Refractivity: 124.9058 cm^3
• Polarizability: 47.285286 Å^3
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.15
• LOG S: -5.17
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 3