2-methyl-7-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase ID: 416815
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: n12c(=O)c(C(=O)N(Cc3cscc3)CC3OCCC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C18H20N4O3S/c1-12-7-16-19-8-15(18(24)22(16)20-12)17(23)21(9-13-4-6-26-11-13)10-14-3-2-5-25-14/h4,6-8,11,14,19H,2-3,5,9-10H2,1H3
• InChIKey: YFRFCGQGBQQWET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-7-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: 2-methyl-7-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• Synonyms: 2-methyl-7-oxo-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.880222
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3880916
• LogD (pH = 7.4): 1.3879569
• Log P: 1.3880935
• Molar Refractivity: 99.0814 cm^3
• Polarizability: 37.022156 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.04
• LOG S: -3.19
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5