4-methyl-2-[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase ID: 674525
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2ncc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(nc1)C(=O)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H21N5O/c1-12-4-3-5-15-17(12)23-18(22-15)14-6-8-24(9-7-14)19(25)16-11-20-13(2)10-21-16/h3-5,10-11,14H,6-9H2,1-2H3,(H,22,23)
• InChIKey: BXQIKAKGWDMOKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.265123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1901125
• LogD (pH = 7.4): 1.5383376
• Log P: 1.5455604
• Molar Refractivity: 95.0241 cm^3
• Polarizability: 37.292645 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -3.0
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2