4-{[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 524216
• Molecular Formular: C22H24N6O2
• Molecular Mass: 404.46496
• Monoisotopic Mass: 404.19607404
• SMILES: n1c(N2CCC(CC2)Oc2ccc(C(=O)NCc3ncccc3)cc2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H24N6O2/c23-22-25-12-8-20(27-22)28-13-9-19(10-14-28)30-18-6-4-16(5-7-18)21(29)26-15-17-3-1-2-11-24-17/h1-8,11-12,19H,9-10,13-15H2,(H,26,29)(H2,23,25,27)
• InChIKey: HNCFIJBQGWYZRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 4-{[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: 4-{[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Log P: 1.916897
• Molar Refractivity: 116.0036 cm^3
• Polarizability: 42.937683 Å^3
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.891699
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.58238643
• LogD (pH = 7.4): 1.6683536

供应商提供(Chembridge)

• Log P: 1.88
• LOG S: -2.45
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2