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

• ChemBase ID: 708824
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(cc1)CCNC2)NCCOC
• Canonical SMILES: COCCNc1cc(c2ccc3c(c2)CNCC3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C19H22N4O/c1-24-9-8-21-18-11-17(16-5-7-22-19(16)23-18)14-3-2-13-4-6-20-12-15(13)10-14/h2-3,5,7,10-11,20H,4,6,8-9,12H2,1H3,(H2,21,22,23)
• InChIKey: YJKQXUSGZHWRCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.048251
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3581418
• LogD (pH = 7.4): 0.4713091
• Log P: 2.4875202
• Molar Refractivity: 98.1848 cm^3
• Polarizability: 38.569458 Å^3
• Polar Surface Area: 61.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.99
• LOG S: -2.24
• Polar Surface Area: 61.97 Å^2
• Rotatable Bonds: 5