5-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrazine-2-carboxamide

• ChemBase ID: 464749
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c1(c(CNC(=O)c2ncc(nc2)C)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H22N6O/c1-15-12-24-18(14-23-15)20(27)25-13-16-6-5-10-22-19(16)26(2)11-8-17-7-3-4-9-21-17/h3-7,9-10,12,14H,8,11,13H2,1-2H3,(H,25,27)
• InChIKey: FXWIJYZSFNMCFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrazine-2-carboxamide
• Synonyms: 5-methyl-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.1991766
• LogD (pH = 7.4): 1.1336181
• Log P: 1.1640252
• Molar Refractivity: 103.7695 cm^3
• Polarizability: 38.96043 Å^3
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.797459

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.96
• LOG S: -4.58
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 7