5-{6-[3-(dimethylamino)propoxy]pyridin-3-yl}-1H-indazol-3-amine

• ChemBase ID: 435609
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c12c(n[nH]c2ccc(c1)c1cnc(cc1)OCCCN(C)C)N
• Canonical SMILES: CN(CCCOc1ccc(cn1)c1ccc2c(c1)c(N)n[nH]2)C
• InChI: InChI=1S/C17H21N5O/c1-22(2)8-3-9-23-16-7-5-13(11-19-16)12-4-6-15-14(10-12)17(18)21-20-15/h4-7,10-11H,3,8-9H2,1-2H3,(H3,18,20,21)
• InChIKey: HLRLGKIPSBIDFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{6-[3-(dimethylamino)propoxy]pyridin-3-yl}-1H-indazol-3-amine
• IUPAC Traditional name: 5-{6-[3-(dimethylamino)propoxy]pyridin-3-yl}-1H-indazol-3-amine
• Synonyms: 5-{6-[3-(dimethylamino)propoxy]pyridin-3-yl}-1H-indazol-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.220573
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3043362
• LogD (pH = 7.4): 0.15383188
• Log P: 2.0067828
• Molar Refractivity: 93.7275 cm^3
• Polarizability: 37.28911 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.98
• LOG S: -2.15
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 6