2-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 337419
• Molecular Formular: C23H21N5O
• Molecular Mass: 383.44574
• Monoisotopic Mass: 383.17461032
• SMILES: c12c(cnn1cc(CN1C(Cc3c(C1)cccc3)C(=O)N)cn2)c1ccccc1
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C23H21N5O/c24-22(29)21-10-18-8-4-5-9-19(18)15-27(21)13-16-11-25-23-20(12-26-28(23)14-16)17-6-2-1-3-7-17/h1-9,11-12,14,21H,10,13,15H2,(H2,24,29)
• InChIKey: XSCJCRKXGVRAGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.754769
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2061265
• LogD (pH = 7.4): 2.8685436
• Log P: 2.8889534
• Molar Refractivity: 123.0268 cm^3
• Polarizability: 44.168858 Å^3
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.04
• LOG S: -2.88
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 4