2-(pyridin-4-yl)-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]pyrimidine-5-carboxamide

• ChemBase ID: 528168
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: C(=O)(c1cnc(nc1)c1ccncc1)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(NC(=O)c1cnc(nc1)c1ccncc1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H23N5O/c1-16(14-27-11-8-17-4-2-3-5-19(17)15-27)26-22(28)20-12-24-21(25-13-20)18-6-9-23-10-7-18/h2-7,9-10,12-13,16H,8,11,14-15H2,1H3,(H,26,28)
• InChIKey: NBSMGERVYHESOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• Synonyms: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.237355
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18011059
• LogD (pH = 7.4): 1.8859841
• Log P: 2.3466449
• Molar Refractivity: 120.3117 cm^3
• Polarizability: 42.124397 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -3.39
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5