3-ethyl-6-(4-methanesulfonylpiperazine-1-carbonyl)-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase ID: 863607
• Molecular Formular: C14H20N6O3S
• Molecular Mass: 352.412
• Monoisotopic Mass: 352.13175953
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCN(S(=O)(=O)C)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C14H20N6O3S/c1-3-20-12-11(17-14(20)15)8-10(9-16-12)13(21)18-4-6-19(7-5-18)24(2,22)23/h8-9H,3-7H2,1-2H3,(H2,15,17)
• InChIKey: GVXUDFZOXJYQQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-6-(4-methanesulfonylpiperazine-1-carbonyl)-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC Traditional name: 3-ethyl-6-(4-methanesulfonylpiperazine-1-carbonyl)imidazo[4,5-b]pyridin-2-amine
• Synonyms: 3-ethyl-6-{[4-(methylsulfonyl)piperazin-1-yl]carbonyl}-3H-imidazo[4,5-b]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3234566
• LogD (pH = 7.4): -1.2883215
• Log P: -1.2878531
• Molar Refractivity: 89.3773 cm^3
• Polarizability: 34.55203 Å^3
• Polar Surface Area: 114.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.55
• LOG S: -2.03
• Polar Surface Area: 114.42 Å^2
• Rotatable Bonds: 2