2-cyclopropyl-4-hydroxy-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 631592
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)c1c(nc(nc1)C1CC1)O)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C(NC(=O)c1cnc(nc1O)C1CC1)C
• InChI: InChI=1S/C18H19N5O2/c1-9-3-6-13-14(7-9)22-15(21-13)10(2)20-17(24)12-8-19-16(11-4-5-11)23-18(12)25/h3,6-8,10-11H,4-5H2,1-2H3,(H,20,24)(H,21,22)(H,19,23,25)
• InChIKey: GUCVICQCKZSLGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4-hydroxy-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-4-hydroxy-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-4-hydroxy-N-[1-(5-methyl-1H-benzimidazol-2-yl)ethyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.8244295
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.2776437
• LogD (pH = 7.4): 3.5186837
• Log P: 3.5231175
• Molar Refractivity: 93.4006 cm^3
• Polarizability: 36.056526 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.98
• LOG S: -3.35
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 4