2-amino-4-(2-methoxypyrimidin-5-yl)-5H,6H,7H-pyrrolo[2,3-h]quinoline-3-carbonitrile

• ChemBase ID: 788291
• Molecular Formular: C17H14N6O
• Molecular Mass: 318.33266
• Monoisotopic Mass: 318.1229091
• SMILES: c12nc(c(c(c2CCc2c1cc[nH]2)c1cnc(nc1)OC)C#N)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)OC)CCc1c2cc[nH]1
• InChI: InChI=1S/C17H14N6O/c1-24-17-21-7-9(8-22-17)14-11-2-3-13-10(4-5-20-13)15(11)23-16(19)12(14)6-18/h4-5,7-8,20H,2-3H2,1H3,(H2,19,23)
• InChIKey: AUPGAZIHGZOGQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-methoxypyrimidin-5-yl)-5H,6H,7H-pyrrolo[2,3-h]quinoline-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2-methoxypyrimidin-5-yl)-5H,6H,7H-pyrrolo[2,3-h]quinoline-3-carbonitrile
• Synonyms: 2-amino-4-(2-methoxypyrimidin-5-yl)-6,7-dihydro-5H-pyrrolo[2,3-h]quinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.276594
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0619218
• LogD (pH = 7.4): 2.0621977
• Log P: 2.0622013
• Molar Refractivity: 90.681 cm^3
• Polarizability: 35.558018 Å^3
• Polar Surface Area: 113.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.39
• LOG S: -4.94
• Polar Surface Area: 113.5 Å^2
• Rotatable Bonds: 2