N-(1H-indazol-5-yl)-2-(6-methylpyridin-2-yl)quinazolin-4-amine

• ChemBase ID: 6063
• Molecular Formular: C21H16N6
• Molecular Mass: 352.39194
• Monoisotopic Mass: 352.14364454
• SMILES: Cc1cccc(n1)c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1
• Canonical SMILES: Cc1cccc(n1)c1nc(Nc2ccc3c(c2)cn[nH]3)c2c(n1)cccc2
• InChI: InChI=1S/C21H16N6/c1-13-5-4-8-19(23-13)21-25-18-7-3-2-6-16(18)20(26-21)24-15-9-10-17-14(11-15)12-22-27-17/h2-12H,1H3,(H,22,27)(H,24,25,26)
• InChIKey: HNHRWNUXTCATSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indazol-5-yl)-2-(6-methylpyridin-2-yl)quinazolin-4-amine
• IUPAC Traditional name: N-(1H-indazol-5-yl)-2-(6-methylpyridin-2-yl)quinazolin-4-amine
• Synonyms: N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine

Database IDs

• PubChem SID: 99444921; 160969488
• PubChem CID: 9998128

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.102167
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.46718
• LogD (pH = 7.4): 4.4683414
• Log P: 4.468356
• Molar Refractivity: 115.089 cm^3
• Polarizability: 42.347534 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.29
• LOG S: -4.71
• Solubility (Water): 6.90e-03 g/l

DETAILS

DrugBank - DB08450

Drug information: experimental