6-(2-hydroxyethyl)-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 499194
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: c1(nn2c(c1)ncc(c2)CCO)C(=O)N(Cc1c(ccs1)C)CC(C)C
• Canonical SMILES: OCCc1cnc2n(c1)nc(c2)C(=O)N(Cc1sccc1C)CC(C)C
• InChI: InChI=1S/C19H24N4O2S/c1-13(2)10-22(12-17-14(3)5-7-26-17)19(25)16-8-18-20-9-15(4-6-24)11-23(18)21-16/h5,7-9,11,13,24H,4,6,10,12H2,1-3H3
• InChIKey: XWQLDTGSLMHJSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-hydroxyethyl)-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: 6-(2-hydroxyethyl)-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: 6-(2-hydroxyethyl)-N-isobutyl-N-[(3-methyl-2-thienyl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.73667
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2532055
• LogD (pH = 7.4): 3.2532058
• Log P: 3.2532058
• Molar Refractivity: 114.1322 cm^3
• Polarizability: 38.690044 Å^3
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -4.11
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 7