N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase ID: 450481
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: n1(c(nc2c1nccc2)CNC(=O)c1nc2n(c1)CCNC2)CCC(C)C
• Canonical SMILES: CC(CCn1c(CNC(=O)c2cn3c(n2)CNCC3)nc2c1nccc2)C
• InChI: InChI=1S/C19H25N7O/c1-13(2)5-8-26-17(23-14-4-3-6-21-18(14)26)11-22-19(27)15-12-25-9-7-20-10-16(25)24-15/h3-4,6,12-13,20H,5,7-11H2,1-2H3,(H,22,27)
• InChIKey: RZAXQTYCCASPSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-{[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• Synonyms: N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.220364
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.04395647
• LogD (pH = 7.4): 1.0058557
• Log P: 1.0668905
• Molar Refractivity: 102.0833 cm^3
• Polarizability: 39.55213 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.08
• LOG S: -2.8
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 6