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

• ChemBase ID: 695235
• Molecular Formular: C18H22N8O
• Molecular Mass: 366.42028
• Monoisotopic Mass: 366.19165736
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(ncnc2)C)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1cncnc1C)Cn1cncc1
• InChI: InChI=1S/C18H22N8O/c1-13-15(9-20-11-21-13)18(27)26-6-3-14(4-7-26)17-23-22-16(24(17)2)10-25-8-5-19-12-25/h5,8-9,11-12,14H,3-4,6-7,10H2,1-2H3
• InChIKey: XHMUVWLNGKKOLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.6060363
• LogD (pH = 7.4): -1.1412449
• Log P: -1.080535
• Molar Refractivity: 102.2813 cm^3
• Polarizability: 37.133236 Å^3
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.49
• LOG S: -1.91
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 4