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

• ChemBase ID: 663639
• Molecular Formular: C20H27N5O4
• Molecular Mass: 401.45948
• Monoisotopic Mass: 401.20630437
• SMILES: n1c(N2CCC(Oc3c(C(=O)NCCOC)ccc(c3)OC)CC2)ccnc1N
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)c1ccnc(n1)N)C(=O)NCCOC
• InChI: InChI=1S/C20H27N5O4/c1-27-12-9-22-19(26)16-4-3-15(28-2)13-17(16)29-14-6-10-25(11-7-14)18-5-8-23-20(21)24-18/h3-5,8,13-14H,6-7,9-12H2,1-2H3,(H,22,26)(H2,21,23,24)
• InChIKey: NQKHBFOWQYQRAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.197483
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.19256319
• LogD (pH = 7.4): 0.8756655
• Log P: 1.1239777
• Molar Refractivity: 111.5768 cm^3
• Polarizability: 41.184326 Å^3
• Polar Surface Area: 111.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.99
• LOG S: -2.97
• Polar Surface Area: 111.83 Å^2
• Rotatable Bonds: 8