1,3-dimethyl-5-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 623416
• Molecular Formular: C19H18N6O
• Molecular Mass: 346.38582
• Monoisotopic Mass: 346.15420923
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1nc(c2cnccc2)ccn1)C
• Canonical SMILES: Cn1c(=O)n(c2c1cc(CNc1nccc(n1)c1cccnc1)cc2)C
• InChI: InChI=1S/C19H18N6O/c1-24-16-6-5-13(10-17(16)25(2)19(24)26)11-22-18-21-9-7-15(23-18)14-4-3-8-20-12-14/h3-10,12H,11H2,1-2H3,(H,21,22,23)
• InChIKey: FUFZYGJUNKLGSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1,3-dimethyl-5-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)-1,3-benzodiazol-2-one
• Synonyms: 1,3-dimethyl-5-({[4-(3-pyridinyl)-2-pyrimidinyl]amino}methyl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.557238
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9770063
• LogD (pH = 7.4): 2.0029974
• Log P: 2.0033383
• Molar Refractivity: 100.2506 cm^3
• Polarizability: 38.278084 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -3.33
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4