N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 851252
• Molecular Formular: C22H22N6O2
• Molecular Mass: 402.44908
• Monoisotopic Mass: 402.18042397
• SMILES: c12n(cc(n1)CCNC(=O)c1nc(oc1)CN1Cc3c(CC1)cccc3)cccn2
• Canonical SMILES: O=C(c1coc(n1)CN1CCc2c(C1)cccc2)NCCc1cn2c(n1)nccc2
• InChI: InChI=1S/C22H22N6O2/c29-21(23-9-6-18-13-28-10-3-8-24-22(28)25-18)19-15-30-20(26-19)14-27-11-7-16-4-1-2-5-17(16)12-27/h1-5,8,10,13,15H,6-7,9,11-12,14H2,(H,23,29)
• InChIKey: UBROBPACBYKMJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-1,3-oxazole-4-carboxamide
• Synonyms: 2-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.241676
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.39668104
• LogD (pH = 7.4): 1.0135661
• Log P: 1.0312356
• Molar Refractivity: 113.6838 cm^3
• Polarizability: 42.191597 Å^3
• Polar Surface Area: 88.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.34
• LOG S: -4.06
• Polar Surface Area: 88.56 Å^2
• Rotatable Bonds: 6