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

• ChemBase ID: 635549
• Molecular Formular: C19H26N8
• Molecular Mass: 366.46334
• Monoisotopic Mass: 366.22804287
• SMILES: n1(c(nnc1C1CCN(c2c(c(nc(n2)C)C)C)CC1)Cn1cncc1)C
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1)C
• InChI: InChI=1S/C19H26N8/c1-13-14(2)21-15(3)22-18(13)27-8-5-16(6-9-27)19-24-23-17(25(19)4)11-26-10-7-20-12-26/h7,10,12,16H,5-6,8-9,11H2,1-4H3
• InChIKey: JBIFDNIKONGLDX-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}-2,5,6-trimethylpyrimidine
• IUPAC Traditional name: 4-{4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2,5,6-trimethylpyrimidine
• Synonyms: 4-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2,5,6-trimethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.4581441
• LogD (pH = 7.4): 1.2891741
• Log P: 1.45009
• Molar Refractivity: 107.8172 cm^3
• Polarizability: 38.844406 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: 0.85
• LOG S: -2.6
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 4