6-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidine-1-carbonyl}-7-methyl-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one

• ChemBase ID: 622392
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: c1(c(n2c(cc(=O)[nH]2)nc1)C)C(=O)N1CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)c1cnc2n(c1C)[nH]c(=O)c2
• InChI: InChI=1S/C19H27N5O3/c1-13-16(10-20-17-9-18(26)21-24(13)17)19(27)23-6-2-3-15(11-23)22-7-4-14(12-25)5-8-22/h9-10,14-15,25H,2-8,11-12H2,1H3,(H,21,26)
• InChIKey: APBVZZSWQKFQKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidine-1-carbonyl}-7-methyl-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one
• IUPAC Traditional name: 6-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidine-1-carbonyl}-7-methyl-1H-pyrazolo[1,5-a]pyrimidin-2-one
• Synonyms: 6-{[4-(hydroxymethyl)-1,3'-bipiperidin-1'-yl]carbonyl}-7-methylpyrazolo[1,5-a]pyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.410505
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.940319
• LogD (pH = 7.4): -2.2602892
• Log P: -1.4712325
• Molar Refractivity: 113.2584 cm^3
• Polarizability: 38.792194 Å^3
• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.46
• LOG S: -2.84
• Polar Surface Area: 93.94 Å^2
• Rotatable Bonds: 3