2,7-dimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 390914
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCCN1CC(CC1)c1ccccc1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-15-12-20-23-19(13-16(2)26(20)24-15)21(27)22-9-11-25-10-8-18(14-25)17-6-4-3-5-7-17/h3-7,12-13,18H,8-11,14H2,1-2H3,(H,22,27)
• InChIKey: AFEBUEKEYDACIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2,7-dimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: 2,7-dimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.161997
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28331488
• LogD (pH = 7.4): 1.4909236
• Log P: 2.3672895
• Molar Refractivity: 117.2446 cm^3
• Polarizability: 40.115036 Å^3
• Polar Surface Area: 62.53 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: 1.94
• LOG S: -3.51
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 5