2-[1-(4-methylpyrimidine-5-carbonyl)piperidine-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 592124
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: C(=O)(c1c(ncnc1)C)N1CCC(C(=O)N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)C1CCN(CC1)C(=O)c1cncnc1C
• InChI: InChI=1S/C21H24N4O2/c1-15-19(12-22-14-23-15)21(27)24-9-7-17(8-10-24)20(26)25-11-6-16-4-2-3-5-18(16)13-25/h2-5,12,14,17H,6-11,13H2,1H3
• InChIKey: LXBIGBZKPFTYJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-methylpyrimidine-5-carbonyl)piperidine-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[1-(4-methylpyrimidine-5-carbonyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-({1-[(4-methylpyrimidin-5-yl)carbonyl]piperidin-4-yl}carbonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9569573
• LogD (pH = 7.4): 0.9569796
• Log P: 0.9569798
• Molar Refractivity: 104.1053 cm^3
• Polarizability: 39.059113 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.77
• LOG S: -2.52
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2