N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 476374
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: n1c(nc(cc1N)O)CCNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Nc1nc(CCNC(=O)c2cccc(c2)CCC(O)(C)C)nc(c1)O
• InChI: InChI=1S/C18H24N4O3/c1-18(2,25)8-6-12-4-3-5-13(10-12)17(24)20-9-7-15-21-14(19)11-16(23)22-15/h3-5,10-11,25H,6-9H2,1-2H3,(H,20,24)(H3,19,21,22,23)
• InChIKey: SSOHMIXCTMRMLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.07148
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.13439
• LogD (pH = 7.4): 2.134702
• Log P: 2.134715
• Molar Refractivity: 98.0573 cm^3
• Polarizability: 36.1605 Å^3
• Polar Surface Area: 121.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.59
• LOG S: -2.21
• Polar Surface Area: 121.36 Å^2
• Rotatable Bonds: 7