2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 688561
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)c1c2c(nc(c1)NCCO)[nH]cc2
• Canonical SMILES: OCCNc1cc(c2nc3CCCc3cc2C(=O)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H19N5O2/c19-17(25)13-8-10-2-1-3-14(10)22-16(13)12-9-15(20-6-7-24)23-18-11(12)4-5-21-18/h4-5,8-9,24H,1-3,6-7H2,(H2,19,25)(H2,20,21,23)
• InChIKey: PEEDKTHMCVXPPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.259976
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.052625
• LogD (pH = 7.4): 1.1452519
• Log P: 1.1465762
• Molar Refractivity: 95.8829 cm^3
• Polarizability: 36.943954 Å^3
• Polar Surface Area: 116.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.07
• LOG S: -2.57
• Polar Surface Area: 116.92 Å^2
• Rotatable Bonds: 5