4-{2-amino-3-cyano-5H,6H,7H-pyrrolo[2,3-h]quinolin-4-yl}benzamide

• ChemBase ID: 688634
• Molecular Formular: C19H15N5O
• Molecular Mass: 329.3553
• Monoisotopic Mass: 329.12766013
• SMILES: c12nc(c(c(c2CCc2c1cc[nH]2)c1ccc(C(=O)N)cc1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)C(=O)N)CCc1c2cc[nH]1
• InChI: InChI=1S/C19H15N5O/c20-9-14-16(10-1-3-11(4-2-10)19(22)25)13-5-6-15-12(7-8-23-15)17(13)24-18(14)21/h1-4,7-8,23H,5-6H2,(H2,21,24)(H2,22,25)
• InChIKey: LMTIUPGNBNJZID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-amino-3-cyano-5H,6H,7H-pyrrolo[2,3-h]quinolin-4-yl}benzamide
• IUPAC Traditional name: 4-{2-amino-3-cyano-5H,6H,7H-pyrrolo[2,3-h]quinolin-4-yl}benzamide
• Synonyms: 4-(2-amino-3-cyano-6,7-dihydro-5H-pyrrolo[2,3-h]quinolin-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.332968
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3145037
• LogD (pH = 7.4): 2.315228
• Log P: 2.315237
• Molar Refractivity: 96.6859 cm^3
• Polarizability: 37.665703 Å^3
• Polar Surface Area: 121.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.6
• LOG S: -5.2
• Polar Surface Area: 121.58 Å^2
• Rotatable Bonds: 2