6-{[(2-aminopyrimidin-5-yl)methyl](methyl)amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase ID: 502787
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(N(Cc2cnc(nc2)N)C)cc1
• Canonical SMILES: Nc1ncc(cn1)CN(c1ccc(cn1)C(=O)NCCCc1ccccn1)C
• InChI: InChI=1S/C20H23N7O/c1-27(14-15-11-25-20(21)26-12-15)18-8-7-16(13-24-18)19(28)23-10-4-6-17-5-2-3-9-22-17/h2-3,5,7-9,11-13H,4,6,10,14H2,1H3,(H,23,28)(H2,21,25,26)
• InChIKey: NRMRYHUVOKOZML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(2-aminopyrimidin-5-yl)methyl](methyl)amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-{[(2-aminopyrimidin-5-yl)methyl](methyl)amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]-N-(3-pyridin-2-ylpropyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.608685
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.1603402
• LogD (pH = 7.4): 1.2952771
• Log P: 1.2971605
• Molar Refractivity: 109.9295 cm^3
• Polarizability: 40.252186 Å^3
• Polar Surface Area: 109.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.58
• LOG S: -2.0
• Polar Surface Area: 109.92 Å^2
• Rotatable Bonds: 8