N-(butan-2-yl)-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 714244
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N(Cc1cnccc1)C(CC)C)C)O
• Canonical SMILES: CCC(N(C(=O)CCc1c(C)nc(nc1C)O)Cc1cccnc1)C
• InChI: InChI=1S/C19H26N4O2/c1-5-13(2)23(12-16-7-6-10-20-11-16)18(24)9-8-17-14(3)21-19(25)22-15(17)4/h6-7,10-11,13H,5,8-9,12H2,1-4H3,(H,21,22,25)
• InChIKey: VZJDTTRXQNYDAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-(pyridin-3-ylmethyl)-N-(sec-butyl)propanamide
• Synonyms: N-(sec-butyl)-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-(pyridin-3-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1408584
• LogD (pH = 7.4): 2.212119
• Log P: 2.213129
• Molar Refractivity: 97.5035 cm^3
• Polarizability: 37.312202 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -2.1
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 7