N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 458741
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H24N4O2/c28-22(20-14-24-21-9-3-4-11-27(21)23(20)29)25-18-8-5-10-26(15-18)19-12-16-6-1-2-7-17(16)13-19/h1-4,6-7,9,11,14,18-19H,5,8,10,12-13,15H2,(H,25,28)
• InChIKey: KFKJDSBJHGUTSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.248838
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9298054
• LogD (pH = 7.4): 0.75533575
• Log P: 2.1390417
• Molar Refractivity: 113.3 cm^3
• Polarizability: 42.510033 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -3.89
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 3