N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 580157
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CNC(=O)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C21H20N6O/c1-14(2)27-18-6-4-3-5-17(18)26-19(27)13-25-21(28)16-11-23-20(24-12-16)15-7-9-22-10-8-15/h3-12,14H,13H2,1-2H3,(H,25,28)
• InChIKey: VQOFWHZOOVZTIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(1-isopropyl-1,3-benzodiazol-2-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• Synonyms: N-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.032158
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3049216
• LogD (pH = 7.4): 2.3909123
• Log P: 2.392131
• Molar Refractivity: 116.8658 cm^3
• Polarizability: 41.960648 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.49
• LOG S: -4.04
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5