2-[({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 663359
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1nc2c(cc1C#N)CCCC2)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNc1nc2CCCCc2cc1C#N
• InChI: InChI=1S/C21H23N5O2/c1-3-26-12-18-16(21(26)27)9-15(20(25-18)28-2)11-23-19-14(10-22)8-13-6-4-5-7-17(13)24-19/h8-9H,3-7,11-12H2,1-2H3,(H,23,24)
• InChIKey: PSDCGAQEGXMIBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2-[({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 2-{[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]amino}-5,6,7,8-tetrahydroquinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.01122
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4277265
• LogD (pH = 7.4): 2.4360545
• Log P: 2.436162
• Molar Refractivity: 108.0736 cm^3
• Polarizability: 39.583668 Å^3
• Polar Surface Area: 91.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.94
• LOG S: -4.73
• Polar Surface Area: 91.14 Å^2
• Rotatable Bonds: 5