5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 753334
• Molecular Formular: C15H14N4
• Molecular Mass: 250.29846
• Monoisotopic Mass: 250.12184647
• SMILES: c1(c2n(nc1)cccn2)c1c2c(CNCC2)ccc1
• Canonical SMILES: C1NCc2c(C1)c(ccc2)c1cnn2c1nccc2
• InChI: InChI=1S/C15H14N4/c1-3-11-9-16-7-5-12(11)13(4-1)14-10-18-19-8-2-6-17-15(14)19/h1-4,6,8,10,16H,5,7,9H2
• InChIKey: HXPBSYRPZWXMPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5-pyrazolo[1,5-a]pyrimidin-3-yl-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2545693
• LogD (pH = 7.4): -0.067359604
• Log P: 1.8984354
• Molar Refractivity: 85.4674 cm^3
• Polarizability: 29.62172 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.49
• LOG S: -0.44
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 1