2-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 532111
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c12n(ncc1CN1C(Cc3c(C1)cccc3)C(=O)N)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1Cc2ccccc2CC1C(=O)N
• InChI: InChI=1S/C19H21N5O/c1-12-7-13(2)24-19(22-12)16(9-21-24)11-23-10-15-6-4-3-5-14(15)8-17(23)18(20)25/h3-7,9,17H,8,10-11H2,1-2H3,(H2,20,25)
• InChIKey: JHLRUSCRFPNHFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.69952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0080708
• LogD (pH = 7.4): 1.5582932
• Log P: 1.5726595
• Molar Refractivity: 107.6318 cm^3
• Polarizability: 36.71174 Å^3
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.97
• LOG S: -2.47
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 3