N-[3-(1H-indazol-1-yl)propyl]pyrimidin-2-amine

• ChemBase ID: 420195
• Molecular Formular: C14H15N5
• Molecular Mass: 253.3024
• Monoisotopic Mass: 253.13274551
• SMILES: n1n(c2c(c1)cccc2)CCCNc1ncccn1
• Canonical SMILES: c1cnc(nc1)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C14H15N5/c1-2-6-13-12(5-1)11-18-19(13)10-4-9-17-14-15-7-3-8-16-14/h1-3,5-8,11H,4,9-10H2,(H,15,16,17)
• InChIKey: OTKNTOCXAGGDHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indazol-1-yl)propyl]pyrimidin-2-amine
• IUPAC Traditional name: N-[3-(indazol-1-yl)propyl]pyrimidin-2-amine
• Synonyms: N-[3-(1H-indazol-1-yl)propyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.8312
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5061895
• LogD (pH = 7.4): 1.5096736
• Log P: 1.5097182
• Molar Refractivity: 87.0476 cm^3
• Polarizability: 29.040764 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.38
• LOG S: -3.08
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5