2-cyclopropyl-N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 774185
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NCC(N1Cc2c(CC1)cccc2)(C)C
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)NCC(N1CCc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C21H26N4O2/c1-21(2,25-10-9-14-5-3-4-6-16(14)12-25)13-23-19(26)17-11-22-18(15-7-8-15)24-20(17)27/h3-6,11,15H,7-10,12-13H2,1-2H3,(H,23,26)(H,22,24,27)
• InChIKey: KFJIDLCBJSQMHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-oxo-3H-pyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-methylpropyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.034124
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9538106
• LogD (pH = 7.4): 0.80835754
• Log P: 1.4063572
• Molar Refractivity: 104.5404 cm^3
• Polarizability: 40.113815 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.33
• LOG S: -3.01
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5