N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl]acetamide

• ChemBase ID: 507828
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1cc2n(n1)cccn2
• InChI: InChI=1S/C18H19N5O3/c1-11-4-5-16(26-11)13-9-22(10-15(13)20-12(2)24)18(25)14-8-17-19-6-3-7-23(17)21-14/h3-8,13,15H,9-10H2,1-2H3,(H,20,24)/t13-,15-/m1/s1
• InChIKey: YHMDKGWZSCMRCE-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-4-(5-methyl-2-furyl)-1-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.712118
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2849868
• LogD (pH = 7.4): 0.2849872
• Log P: 0.2849872
• Molar Refractivity: 104.0788 cm^3
• Polarizability: 35.05692 Å^3
• Polar Surface Area: 92.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.77
• LOG S: -2.43
• Polar Surface Area: 92.74 Å^2
• Rotatable Bonds: 3