2-cyclopropyl-5-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 361063
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N4O2/c27-21-19(13-23-20(24-21)16-5-6-16)22(28)25-11-8-18(9-12-25)26-10-7-15-3-1-2-4-17(15)14-26/h1-4,13,16,18H,5-12,14H2,(H,23,24,27)
• InChIKey: IRAIMFIWTYKVLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-5-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-cyclopropyl-5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-3H-pyrimidin-4-one
• Synonyms: 2-cyclopropyl-5-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.657927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8850772
• LogD (pH = 7.4): -0.27873048
• Log P: 0.7452329
• Molar Refractivity: 107.8121 cm^3
• Polarizability: 41.227524 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: 1.04
• LOG S: -2.85
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3