3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}propanamide

• ChemBase ID: 682899
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: n1(c(nc2c1nccc2)CCC(=O)NCCc1cc(N2CCCC2)ncn1)C
• Canonical SMILES: O=C(CCc1nc2c(n1C)nccc2)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C20H25N7O/c1-26-17(25-16-5-4-9-22-20(16)26)6-7-19(28)21-10-8-15-13-18(24-14-23-15)27-11-2-3-12-27/h4-5,9,13-14H,2-3,6-8,10-12H2,1H3,(H,21,28)
• InChIKey: OTHBIXOBHZIEIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}propanamide
• IUPAC Traditional name: 3-{3-methylimidazo[4,5-b]pyridin-2-yl}-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}propanamide
• Synonyms: 3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)-N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.365847
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.160179
• LogD (pH = 7.4): 1.224491
• Log P: 1.2253768
• Molar Refractivity: 107.451 cm^3
• Polarizability: 40.84763 Å^3
• Polar Surface Area: 88.83 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: 0.29
• LOG S: -3.52
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 7