N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 456840
• Molecular Formular: C23H29N5O
• Molecular Mass: 391.50926
• Monoisotopic Mass: 391.23721057
• SMILES: c1(nn2c(c1)nccc2)C(=O)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1nn2c(c1)nccc2)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C23H29N5O/c1-18-7-3-4-9-20(18)10-14-27-12-5-8-19(17-27)16-26(2)23(29)21-15-22-24-11-6-13-28(22)25-21/h3-4,6-7,9,11,13,15,19H,5,8,10,12,14,16-17H2,1-2H3
• InChIKey: LXKQJJIFYAUYQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.078980185
• LogD (pH = 7.4): 1.5291382
• Log P: 3.3923347
• Molar Refractivity: 126.8525 cm^3
• Polarizability: 43.88315 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.69
• LOG S: -3.75
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 6