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

• ChemBase ID: 605980
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: c1(c(CNC(=O)c2nccnc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(c1nccnc1)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H20N6O/c1-25(12-7-16-6-2-3-8-21-16)18-15(5-4-9-23-18)13-24-19(26)17-14-20-10-11-22-17/h2-6,8-11,14H,7,12-13H2,1H3,(H,24,26)
• InChIKey: FNAAGRBXHVEDNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.448793
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.06780768
• LogD (pH = 7.4): 1.0022478
• Log P: 1.032655
• Molar Refractivity: 99.178 cm^3
• Polarizability: 37.19641 Å^3
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -3.88
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 7