6-cyclopentyl-3-{[(6-ethyl-2-methylpyrimidin-4-yl)amino]methyl}-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 732216
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1nc(nc(c1)CC)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1cc(CC)nc(n1)C)C1CCCC1
• InChI: InChI=1S/C21H27N5O2/c1-4-15-10-19(24-13(2)23-15)22-11-14-9-17-18(25-20(14)28-3)12-26(21(17)27)16-7-5-6-8-16/h9-10,16H,4-8,11-12H2,1-3H3,(H,22,23,24)
• InChIKey: OMEDNJCPKIUDDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopentyl-3-{[(6-ethyl-2-methylpyrimidin-4-yl)amino]methyl}-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-cyclopentyl-3-{[(6-ethyl-2-methylpyrimidin-4-yl)amino]methyl}-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-cyclopentyl-3-{[(6-ethyl-2-methylpyrimidin-4-yl)amino]methyl}-2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997609
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5565656
• LogD (pH = 7.4): 2.8272033
• Log P: 2.95158
• Molar Refractivity: 109.6222 cm^3
• Polarizability: 40.53575 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.85
• LOG S: -4.42
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6