5-(4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 647787
• Molecular Formular: C18H18N6OS
• Molecular Mass: 366.44012
• Monoisotopic Mass: 366.12628023
• SMILES: s1c(nnc1N)c1ccc(c2c3c(nc(c2)NCCOC)[nH]cc3)cc1
• Canonical SMILES: COCCNc1cc(c2ccc(cc2)c2nnc(s2)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H18N6OS/c1-25-9-8-20-15-10-14(13-6-7-21-16(13)22-15)11-2-4-12(5-3-11)17-23-24-18(19)26-17/h2-7,10H,8-9H2,1H3,(H2,19,24)(H2,20,21,22)
• InChIKey: FOHBQLCGWXPSOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 4-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.64534
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9557374
• LogD (pH = 7.4): 2.5276992
• Log P: 2.5444233
• Molar Refractivity: 116.2337 cm^3
• Polarizability: 40.594505 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.5
• LOG S: -4.0
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 6