3-{[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 847616
• Molecular Formular: C22H24N6O2
• Molecular Mass: 404.46496
• Monoisotopic Mass: 404.19607404
• SMILES: n1c(N2CCC(Oc3cc(C(=O)NCc4ncccc4)ccc3)CC2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H24N6O2/c23-22-25-11-7-20(27-22)28-12-8-18(9-13-28)30-19-6-3-4-16(14-19)21(29)26-15-17-5-1-2-10-24-17/h1-7,10-11,14,18H,8-9,12-13,15H2,(H,26,29)(H2,23,25,27)
• InChIKey: SVAOBUNZEACTEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-{[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: 3-{[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.433283
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.5823865
• LogD (pH = 7.4): 1.6683536
• Log P: 1.916897
• Molar Refractivity: 116.0036 cm^3
• Polarizability: 42.938286 Å^3
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.35
• LOG S: -2.0
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 6