5-fluoro-2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine

• ChemBase ID: 503393
• Molecular Formular: C17H24FN7
• Molecular Mass: 345.4177632
• Monoisotopic Mass: 345.20772202
• SMILES: n1(c(nnc1C1CCN(c2ncc(cn2)F)CC1)CN1CCCC1)C
• Canonical SMILES: Fc1cnc(nc1)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C17H24FN7/c1-23-15(12-24-6-2-3-7-24)21-22-16(23)13-4-8-25(9-5-13)17-19-10-14(18)11-20-17/h10-11,13H,2-9,12H2,1H3
• InChIKey: OTAMTVMCTYUULS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• IUPAC Traditional name: 5-fluoro-2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• Synonyms: 5-fluoro-2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.65129083
• LogD (pH = 7.4): 0.7665911
• Log P: 0.9371492
• Molar Refractivity: 97.0286 cm^3
• Polarizability: 35.08399 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.15
• LOG S: -2.55
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 4