6-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}quinazolin-4-amine

• ChemBase ID: 407643
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(ncnc2cc1)N)NCCOC
• Canonical SMILES: COCCNc1cc(c2ccc3c(c2)c(N)ncn3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H18N6O/c1-25-7-6-20-16-9-13(12-4-5-21-18(12)24-16)11-2-3-15-14(8-11)17(19)23-10-22-15/h2-5,8-10H,6-7H2,1H3,(H2,19,22,23)(H2,20,21,24)
• InChIKey: HYOIWODJWOIWPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}quinazolin-4-amine
• IUPAC Traditional name: 6-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}quinazolin-4-amine
• Synonyms: 6-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.047248
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.4020782
• LogD (pH = 7.4): 2.0851104
• Log P: 2.1066313
• Molar Refractivity: 99.3836 cm^3
• Polarizability: 39.17761 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.5
• LOG S: -4.03
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 5