N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 537224
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCc1nc(nc(c1)O)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H22N4O2/c1-12-20-15(10-17(23)21-12)7-8-19-18(24)16-9-13-5-3-4-6-14(13)11-22(16)2/h3-6,10,16H,7-9,11H2,1-2H3,(H,19,24)(H,20,21,23)
• InChIKey: GCLSRYVWFJBNID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.008385
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.55752546
• LogD (pH = 7.4): 1.9334749
• Log P: 2.0838125
• Molar Refractivity: 92.832 cm^3
• Polarizability: 35.39584 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.27
• LOG S: -2.66
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4