N-cyclopropyl-4-methoxy-3-({[(1S)-1-(3-methylpyridin-2-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase ID: 466323
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: C(=O)(Nc1cc(C(=O)NC2CC2)ccc1OC)N[C@H](c1ncccc1C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N[C@H](c1ncccc1C)C)C(=O)NC1CC1
• InChI: InChI=1S/C20H24N4O3/c1-12-5-4-10-21-18(12)13(2)22-20(26)24-16-11-14(6-9-17(16)27-3)19(25)23-15-7-8-15/h4-6,9-11,13,15H,7-8H2,1-3H3,(H,23,25)(H2,22,24,26)/t13-/m0/s1
• InChIKey: RBGYJILIGFFSLB-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-methoxy-3-({[(1S)-1-(3-methylpyridin-2-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC Traditional name: N-cyclopropyl-4-methoxy-3-({[(1S)-1-(3-methylpyridin-2-yl)ethyl]carbamoyl}amino)benzamide
• Synonyms: N-cyclopropyl-4-methoxy-3-[({[(1S)-1-(3-methylpyridin-2-yl)ethyl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.776239
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1059115
• LogD (pH = 7.4): 2.1530983
• Log P: 2.1537545
• Molar Refractivity: 103.6125 cm^3
• Polarizability: 38.80443 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.71
• LOG S: -2.05
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 6