2-{1-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]piperidin-4-yl}-1H-1,3-benzodiazole

• ChemBase ID: 657974
• Molecular Formular: C20H22N8
• Molecular Mass: 374.44228
• Monoisotopic Mass: 374.19674274
• SMILES: c1(c2nc(N3CCC(c4nc5c([nH]4)cccc5)CC3)ncc2C)ncnn1C
• Canonical SMILES: Cn1ncnc1c1nc(ncc1C)N1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H22N8/c1-13-11-21-20(26-17(13)19-22-12-23-27(19)2)28-9-7-14(8-10-28)18-24-15-5-3-4-6-16(15)25-18/h3-6,11-12,14H,7-10H2,1-2H3,(H,24,25)
• InChIKey: IMTWUHKVEPJWGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]piperidin-4-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperidin-4-yl}-1H-1,3-benzodiazole
• Synonyms: 2-{1-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]piperidin-4-yl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.384854
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6037838
• LogD (pH = 7.4): 3.164325
• Log P: 3.1809728
• Molar Refractivity: 130.0926 cm^3
• Polarizability: 41.721905 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.58
• LOG S: -4.13
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 3