4-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidine

• ChemBase ID: 696085
• Molecular Formular: C17H22N8
• Molecular Mass: 338.41018
• Monoisotopic Mass: 338.19674274
• SMILES: n1(c(nnc1C1CCN(c2cc(ncn2)C)CC1)Cn1cncc1)C
• Canonical SMILES: Cc1ncnc(c1)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H22N8/c1-13-9-15(20-11-19-13)25-6-3-14(4-7-25)17-22-21-16(23(17)2)10-24-8-5-18-12-24/h5,8-9,11-12,14H,3-4,6-7,10H2,1-2H3
• InChIKey: WFWJBRHKMAGORJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidine
• IUPAC Traditional name: 4-{4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidine
• Synonyms: 4-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.7843342
• LogD (pH = 7.4): 0.24761114
• Log P: 0.32397392
• Molar Refractivity: 98.1516 cm^3
• Polarizability: 35.321262 Å^3
• Polar Surface Area: 77.55 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: 0.1
• LOG S: -3.06
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 4