5,7-dimethyl-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 498848
• Molecular Formular: C27H30N4O3S
• Molecular Mass: 490.6171
• Monoisotopic Mass: 490.20386184
• SMILES: c12n(nc(c1)C(=O)N(Cc1cc(OCCc3sccc3)ccc1)CC1OCCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C27H30N4O3S/c1-19-14-20(2)31-26(28-19)16-25(29-31)27(32)30(18-23-8-4-11-33-23)17-21-6-3-7-22(15-21)34-12-10-24-9-5-13-35-24/h3,5-7,9,13-16,23H,4,8,10-12,17-18H2,1-2H3
• InChIKey: MYYOGZRDZQWLGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: 5,7-dimethyl-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: 5,7-dimethyl-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(2-thienyl)ethoxy]benzyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.5791492
• LogD (pH = 7.4): 4.5791535
• Log P: 4.5791535
• Molar Refractivity: 147.713 cm^3
• Polarizability: 51.89769 Å^3
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.16
• LOG S: -7.01
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 9