2-(phenylamino)-N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 515453
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C22H22N6O/c1-15(2)28-19-11-7-6-10-18(19)27-20(28)14-23-21(29)16-12-24-22(25-13-16)26-17-8-4-3-5-9-17/h3-13,15H,14H2,1-2H3,(H,23,29)(H,24,25,26)
• InChIKey: KECTZIIOSUPTKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylamino)-N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(1-isopropyl-1,3-benzodiazol-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.734671
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.238793
• LogD (pH = 7.4): 3.3225296
• Log P: 3.3237205
• Molar Refractivity: 112.0438 cm^3
• Polarizability: 43.30521 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.35
• LOG S: -4.88
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6