2-amino-4-(2,3-dimethyl-1H-indol-7-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 452407
• Molecular Formular: C19H19N5
• Molecular Mass: 317.38766
• Monoisotopic Mass: 317.16404563
• SMILES: c12[nH]c(c(c2cccc1c1c(c(nc2c1CNCC2)N)C#N)C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc3c1[nH]c(c3C)C)CNCC2
• InChI: InChI=1S/C19H19N5/c1-10-11(2)23-18-12(10)4-3-5-13(18)17-14(8-20)19(21)24-16-6-7-22-9-15(16)17/h3-5,22-23H,6-7,9H2,1-2H3,(H2,21,24)
• InChIKey: OFEPOBGYRMMZOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2,3-dimethyl-1H-indol-7-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2,3-dimethyl-1H-indol-7-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2,3-dimethyl-1H-indol-7-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.967049
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.63868546
• LogD (pH = 7.4): 0.7065657
• Log P: 2.464232
• Molar Refractivity: 97.03 cm^3
• Polarizability: 38.4126 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.86
• LOG S: -3.21
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 1