2-methyl-6-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 719544
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: n12c(=O)c(C(=O)N3CC(OCc4ncccc4)CCC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C19H21N5O3/c1-13-9-17-21-10-16(19(26)24(17)22-13)18(25)23-8-4-6-15(11-23)27-12-14-5-2-3-7-20-14/h2-3,5,7,9-10,15,21H,4,6,8,11-12H2,1H3
• InChIKey: XLWKORTVBYZVHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 2-methyl-6-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 2-methyl-6-{[3-(2-pyridinylmethoxy)-1-piperidinyl]carbonyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.8826065
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.46330968
• LogD (pH = 7.4): 0.47121164
• Log P: 0.47145092
• Molar Refractivity: 99.2965 cm^3
• Polarizability: 37.440784 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.75
• LOG S: -1.25
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4