N-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase ID: 737404
• Molecular Formular: C22H23N7
• Molecular Mass: 385.46492
• Monoisotopic Mass: 385.20149377
• SMILES: c12c(cnn1cc(cn2)CN1CCC(Nc2ncccn2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1cnn2c1ncc(c2)CN1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C22H23N7/c1-2-5-18(6-3-1)20-14-26-29-16-17(13-25-21(20)29)15-28-11-7-19(8-12-28)27-22-23-9-4-10-24-22/h1-6,9-10,13-14,16,19H,7-8,11-12,15H2,(H,23,24,27)
• InChIKey: BOCFISLTPSIVST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC Traditional name: N-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-4-yl]pyrimidin-2-amine
• Synonyms: N-{1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]piperidin-4-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.169223
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.15289639
• LogD (pH = 7.4): 1.8424429
• Log P: 2.279531
• Molar Refractivity: 125.7776 cm^3
• Polarizability: 44.147 Å^3
• Polar Surface Area: 71.24 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: 1.33
• LOG S: -2.14
• Polar Surface Area: 71.24 Å^2
• Rotatable Bonds: 5