N-phenyl-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyrimidin-2-amine

• ChemBase ID: 689429
• Molecular Formular: C20H18N4O
• Molecular Mass: 330.38312
• Monoisotopic Mass: 330.14806122
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C20H18N4O/c25-19(24-11-10-15-6-4-5-7-16(15)14-24)17-12-21-20(22-13-17)23-18-8-2-1-3-9-18/h1-9,12-13H,10-11,14H2,(H,21,22,23)
• InChIKey: IMXBWWAPJDGVPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-phenylpyrimidin-2-amine
• Synonyms: 5-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N-phenyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.808761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.230796
• LogD (pH = 7.4): 3.2307997
• Log P: 3.2308013
• Molar Refractivity: 97.9485 cm^3
• Polarizability: 36.491016 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.02
• LOG S: -3.33
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3