N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 648536
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(C(=O)NCc2c(N(CCc3ncccc3)C)nccc2)c[nH]c(=O)cc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ccc(=O)[nH]c1)CCc1ccccn1
• InChI: InChI=1S/C20H21N5O2/c1-25(12-9-17-6-2-3-10-21-17)19-15(5-4-11-22-19)13-24-20(27)16-7-8-18(26)23-14-16/h2-8,10-11,14H,9,12-13H2,1H3,(H,23,26)(H,24,27)
• InChIKey: IDMCDSCDUZUKEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.588022
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.061617743
• LogD (pH = 7.4): 0.8725799
• Log P: 0.9032366
• Molar Refractivity: 104.5941 cm^3
• Polarizability: 38.809444 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.06
• LOG S: -1.81
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7