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

• ChemBase ID: 826337
• Molecular Formular: C20H31N7
• Molecular Mass: 369.50704
• Monoisotopic Mass: 369.26409403
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(c2nc(ncc2CC)C)CCC1)C
• Canonical SMILES: CCc1cnc(nc1N1CCCC(C1)c1nnc(n1C)CN1CCCC1)C
• InChI: InChI=1S/C20H31N7/c1-4-16-12-21-15(2)22-19(16)27-11-7-8-17(13-27)20-24-23-18(25(20)3)14-26-9-5-6-10-26/h12,17H,4-11,13-14H2,1-3H3
• InChIKey: YIEGTWNBHHZAPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 111.2923 cm^3
• Polarizability: 40.74075 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.10858839
• LogD (pH = 7.4): 2.1587443
• Log P: 2.346957

供应商提供(Chembridge)

• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 1.92
• LOG S: -2.53