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

• ChemBase ID: 430824
• Molecular Formular: C17H18N4
• Molecular Mass: 278.35162
• Monoisotopic Mass: 278.1531466
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(cc1)CCNC2)NC
• Canonical SMILES: CNc1cc(c2ccc3c(c2)CNCC3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H18N4/c1-18-16-9-15(14-5-7-20-17(14)21-16)12-3-2-11-4-6-19-10-13(11)8-12/h2-3,5,7-9,19H,4,6,10H2,1H3,(H2,18,20,21)
• InChIKey: JKTBKXQDBQRCQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.04975
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.351338
• LogD (pH = 7.4): 0.5151917
• Log P: 2.5344958
• Molar Refractivity: 87.1413 cm^3
• Polarizability: 34.23485 Å^3
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.39
• LOG S: -2.26
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 2