5-fluoro-4-(pyrrolidin-1-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrimidin-2-amine

• ChemBase ID: 438544
• Molecular Formular: C10H13FN8
• Molecular Mass: 264.2622232
• Monoisotopic Mass: 264.12472068
• SMILES: n1c(c(cnc1NCc1nnn[nH]1)F)N1CCCC1
• Canonical SMILES: Fc1cnc(nc1N1CCCC1)NCc1nnn[nH]1
• InChI: InChI=1S/C10H13FN8/c11-7-5-12-10(13-6-8-15-17-18-16-8)14-9(7)19-3-1-2-4-19/h5H,1-4,6H2,(H,12,13,14)(H,15,16,17,18)
• InChIKey: JYCVSWZTPDHINV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-4-(pyrrolidin-1-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-fluoro-4-(pyrrolidin-1-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrimidin-2-amine
• Synonyms: 5-fluoro-4-pyrrolidin-1-yl-N-(1H-tetrazol-5-ylmethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0523353
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.8569881
• LogD (pH = 7.4): -1.099651
• Log P: -0.7345172
• Molar Refractivity: 71.5618 cm^3
• Polarizability: 23.813343 Å^3
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.43
• LOG S: -1.5
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 4