N,N-dimethyl-6-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrazine-2-carboxamide

• ChemBase ID: 455011
• Molecular Formular: C20H19N7O
• Molecular Mass: 373.41116
• Monoisotopic Mass: 373.16510826
• SMILES: c1(nc(c2c3c(nc(c2)NCc2ccncc2)[nH]cc3)cnc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cncc(n1)c1cc(NCc2ccncc2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C20H19N7O/c1-27(2)20(28)17-12-22-11-16(25-17)15-9-18(26-19-14(15)5-8-23-19)24-10-13-3-6-21-7-4-13/h3-9,11-12H,10H2,1-2H3,(H2,23,24,26)
• InChIKey: HCRLTUHSYCHMJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-6-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrazine-2-carboxamide
• IUPAC Traditional name: N,N-dimethyl-6-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrazine-2-carboxamide
• Synonyms: N,N-dimethyl-6-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.818678
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9008856
• LogD (pH = 7.4): 1.0748736
• Log P: 1.0774074
• Molar Refractivity: 106.8534 cm^3
• Polarizability: 41.33684 Å^3
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.25
• LOG S: -2.15
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 5