2-{[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]oxy}-N-cyclopropyl-4-methoxybenzamide

• ChemBase ID: 859537
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: n1c(N2CCC(Oc3c(C(=O)NC4CC4)ccc(c3)OC)CC2)ccnc1N
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)c1ccnc(n1)N)C(=O)NC1CC1
• InChI: InChI=1S/C20H25N5O3/c1-27-15-4-5-16(19(26)23-13-2-3-13)17(12-15)28-14-7-10-25(11-8-14)18-6-9-22-20(21)24-18/h4-6,9,12-14H,2-3,7-8,10-11H2,1H3,(H,23,26)(H2,21,22,24)
• InChIKey: FGDZZBBQTHRLSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.334385
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.31997684
• LogD (pH = 7.4): 1.3882055
• Log P: 1.6365178
• Molar Refractivity: 107.7445 cm^3
• Polarizability: 39.744663 Å^3
• Polar Surface Area: 102.6 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: -3.15
• Polar Surface Area: 102.6 Å^2
• Rotatable Bonds: 6