diethyl({[3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine

• ChemBase ID: 464107
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCc2c(C1)cccc2)CC
• InChI: InChI=1S/C21H25N5O/c1-3-24(4-2)13-16-11-22-20-19(12-23-26(20)14-16)21(27)25-10-9-17-7-5-6-8-18(17)15-25/h5-8,11-12,14H,3-4,9-10,13,15H2,1-2H3
• InChIKey: SJBNALMOXLNHLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl({[3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• IUPAC Traditional name: {[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}diethylamine
• Synonyms: N-{[3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}-N-ethylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.45425814
• LogD (pH = 7.4): 1.30617
• Log P: 2.3703394
• Molar Refractivity: 118.6075 cm^3
• Polarizability: 40.343567 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.48
• LOG S: -2.26
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 5