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

• ChemBase ID: 348777
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(nc2c(n1CC)cccc2)CCNC(=O)c1c(nc(nc1)C)O
• Canonical SMILES: CCn1c(CCNC(=O)c2cnc(nc2O)C)nc2c1cccc2
• InChI: InChI=1S/C17H19N5O2/c1-3-22-14-7-5-4-6-13(14)21-15(22)8-9-18-16(23)12-10-19-11(2)20-17(12)24/h4-7,10H,3,8-9H2,1-2H3,(H,18,23)(H,19,20,24)
• InChIKey: UDULLXRXOOGNHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.947705
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.391937
• LogD (pH = 7.4): 2.557018
• Log P: 2.5597692
• Molar Refractivity: 90.811 cm^3
• Polarizability: 34.94309 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.03
• LOG S: -3.31
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5