1-{1-[4-(pyridin-3-yl)pyrimidin-2-yl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 420001
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(c2nc(c3cnccc3)ccn2)CC1
• Canonical SMILES: O=c1[nH]c2c(n1C1CCN(CC1)c1nccc(n1)c1cccnc1)cccc2
• InChI: InChI=1S/C21H20N6O/c28-21-25-18-5-1-2-6-19(18)27(21)16-8-12-26(13-9-16)20-23-11-7-17(24-20)15-4-3-10-22-14-15/h1-7,10-11,14,16H,8-9,12-13H2,(H,25,28)
• InChIKey: IIMRZKGWJOLLNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[4-(pyridin-3-yl)pyrimidin-2-yl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{1-[4-(pyridin-3-yl)pyrimidin-2-yl]piperidin-4-yl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{1-[4-(3-pyridinyl)-2-pyrimidinyl]-4-piperidinyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -4.51
• Polar Surface Area: 79.7 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.898571
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.653959
• LogD (pH = 7.4): 2.6786883
• Log P: 2.679014
• Molar Refractivity: 108.2779 cm^3
• Polarizability: 41.2382 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 3