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

• ChemBase ID: 681864
• Molecular Formular: C19H22N4
• Molecular Mass: 306.40478
• Monoisotopic Mass: 306.18444672
• SMILES: n1c2[nH]ccc2ccc1NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(Nc1ccc2c(n1)[nH]cc2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H22N4/c1-14(21-18-7-6-16-8-10-20-19(16)22-18)12-23-11-9-15-4-2-3-5-17(15)13-23/h2-8,10,14H,9,11-13H2,1H3,(H2,20,21,22)
• InChIKey: RFYFEMUAGHNCOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.50558
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5989915
• LogD (pH = 7.4): 2.5702863
• Log P: 3.4886143
• Molar Refractivity: 95.8076 cm^3
• Polarizability: 36.517315 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.57
• LOG S: -3.48
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 4