2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-[(6-hydroxypyrimidin-4-yl)methyl]butanamide

• ChemBase ID: 604523
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCc1cc(ncn1)O)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCc1ncnc(c1)O
• InChI: InChI=1S/C18H21N5O2/c1-3-14(18(25)19-10-12-9-17(24)21-11-20-12)23-15-8-6-5-7-13(15)22-16(23)4-2/h5-9,11,14H,3-4,10H2,1-2H3,(H,19,25)(H,20,21,24)
• InChIKey: NCSRNCVNDUTTSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-[(6-hydroxypyrimidin-4-yl)methyl]butanamide
• IUPAC Traditional name: 2-(2-ethyl-1,3-benzodiazol-1-yl)-N-[(6-hydroxypyrimidin-4-yl)methyl]butanamide
• Synonyms: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-[(6-hydroxy-4-pyrimidinyl)methyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.668178
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.925945
• LogD (pH = 7.4): 2.4514227
• Log P: 2.466111
• Molar Refractivity: 93.8033 cm^3
• Polarizability: 37.068336 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.82
• LOG S: -2.38
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6