N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase ID: 672894
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCC1CN(Cc2occc2)CC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H21N5O2/c1-13-16(10-19-17-4-6-21-23(13)17)18(24)20-9-14-5-7-22(11-14)12-15-3-2-8-25-15/h2-4,6,8,10,14H,5,7,9,11-12H2,1H3,(H,20,24)
• InChIKey: OBJURAFXAVDMJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• Synonyms: N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.711654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.016531
• LogD (pH = 7.4): -0.25426123
• Log P: 0.795965
• Molar Refractivity: 105.4712 cm^3
• Polarizability: 35.312916 Å^3
• Polar Surface Area: 75.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.86
• LOG S: -2.41
• Polar Surface Area: 75.67 Å^2
• Rotatable Bonds: 5