4-(4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperazin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase ID: 429465
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(C(=O)N2CCN(c3nc(nc(c3)C)N)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H24N6O2/c1-12-10-16(23-19(20)21-12)24-6-8-25(9-7-24)18(26)14-11-13-4-3-5-15(13)22-17(14)27-2/h10-11H,3-9H2,1-2H3,(H2,20,21,23)
• InChIKey: WNNVLAYNBYXUCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperazin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-(4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperazin-1-yl)-6-methylpyrimidin-2-amine
• Synonyms: 4-{4-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-1-piperazinyl}-6-methyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.018988
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.07617524
• LogD (pH = 7.4): 1.0717876
• Log P: 1.7623708
• Molar Refractivity: 104.7713 cm^3
• Polarizability: 37.949635 Å^3
• Polar Surface Area: 97.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.37
• LOG S: -3.06
• Polar Surface Area: 97.47 Å^2
• Rotatable Bonds: 3