N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

• ChemBase ID: 348725
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CCc1c(nc(nc1C)O)C)C)C
• Canonical SMILES: O=C(CCc1c(C)nc(nc1C)O)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C20H24N4O2/c1-11-12(2)22-18-7-5-15(9-17(11)18)10-21-19(25)8-6-16-13(3)23-20(26)24-14(16)4/h5,7,9,22H,6,8,10H2,1-4H3,(H,21,25)(H,23,24,26)
• InChIKey: IQLJJOXKGWIGIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• IUPAC Traditional name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• Synonyms: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.361568
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7229578
• LogD (pH = 7.4): 2.722964
• Log P: 2.7229648
• Molar Refractivity: 102.3497 cm^3
• Polarizability: 39.56979 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.65
• LOG S: -2.33
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5