2-amino-4-[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 843720
• Molecular Formular: C18H15ClN6
• Molecular Mass: 350.8049
• Monoisotopic Mass: 350.10467219
• SMILES: c1(c2c(c(nc3c2CNCC3)N)C#N)n(c2ncc(cc2)Cl)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccn1c1ccc(cn1)Cl)CNCC2
• InChI: InChI=1S/C18H15ClN6/c19-11-3-4-16(23-9-11)25-7-1-2-15(25)17-12(8-20)18(21)24-14-5-6-22-10-13(14)17/h1-4,7,9,22H,5-6,10H2,(H2,21,24)
• InChIKey: UYVKKPKVTCGJEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[1-(5-chloropyridin-2-yl)pyrrol-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-4-[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.392368
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.586892
• LogD (pH = 7.4): 0.762936
• Log P: 2.5148368
• Molar Refractivity: 108.3439 cm^3
• Polarizability: 37.865025 Å^3
• Polar Surface Area: 92.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.38
• LOG S: -3.05
• Polar Surface Area: 92.55 Å^2
• Rotatable Bonds: 2