N-cyclopentyl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 592566
• Molecular Formular: C21H24N4
• Molecular Mass: 332.44206
• Monoisotopic Mass: 332.20009679
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(cc1)CCNC2)NC1CCCC1
• Canonical SMILES: C1CCC(C1)Nc1cc(c2ccc3c(c2)CNCC3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C21H24N4/c1-2-4-17(3-1)24-20-12-19(18-8-10-23-21(18)25-20)15-6-5-14-7-9-22-13-16(14)11-15/h5-6,8,10-12,17,22H,1-4,7,9,13H2,(H2,23,24,25)
• InChIKey: ARNAITNQTRRMLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-cyclopentyl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-cyclopentyl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.047867
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.051381856
• LogD (pH = 7.4): 1.8735514
• Log P: 3.8891976
• Molar Refractivity: 103.5545 cm^3
• Polarizability: 40.877884 Å^3
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.89
• LOG S: -3.94
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 3