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

• ChemBase ID: 695596
• Molecular Formular: C17H23N9O
• Molecular Mass: 369.42422
• Monoisotopic Mass: 369.2025564
• SMILES: c1(n(c(nn1)C1CCN(c2nc(ccn2)OC)CC1)CC)Cn1ncnc1
• Canonical SMILES: COc1ccnc(n1)N1CCC(CC1)c1nnc(n1CC)Cn1cncn1
• InChI: InChI=1S/C17H23N9O/c1-3-26-14(10-25-12-18-11-20-25)22-23-16(26)13-5-8-24(9-6-13)17-19-7-4-15(21-17)27-2/h4,7,11-13H,3,5-6,8-10H2,1-2H3
• InChIKey: JSEMMDKHOJCJJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 0.6556583
• LogD (pH = 7.4): 0.70597863
• Log P: 0.7066608
• Molar Refractivity: 114.9439 cm^3
• Polarizability: 37.08636 Å^3
• Polar Surface Area: 99.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.4
• LOG S: -3.09
• Polar Surface Area: 99.67 Å^2
• Rotatable Bonds: 6