N-[1-({3-[6-oxo-4-(pyridin-4-yl)-1,6-dihydropyrimidin-2-yl]phenyl}methyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 655338
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1cc(CN2CC(NC(=O)C)CC2)ccc1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1cccc(c1)c1[nH]c(=O)cc(n1)c1ccncc1
• InChI: InChI=1S/C22H23N5O2/c1-15(28)24-19-7-10-27(14-19)13-16-3-2-4-18(11-16)22-25-20(12-21(29)26-22)17-5-8-23-9-6-17/h2-6,8-9,11-12,19H,7,10,13-14H2,1H3,(H,24,28)(H,25,26,29)
• InChIKey: WMNWGEKECDFPKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({3-[6-oxo-4-(pyridin-4-yl)-1,6-dihydropyrimidin-2-yl]phenyl}methyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[1-({3-[4-oxo-6-(pyridin-4-yl)-3H-pyrimidin-2-yl]phenyl}methyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-{1-[3-(6-oxo-4-pyridin-4-yl-1,6-dihydropyrimidin-2-yl)benzyl]pyrrolidin-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.072472
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0396135
• LogD (pH = 7.4): -0.29457393
• Log P: 0.048047844
• Molar Refractivity: 112.0493 cm^3
• Polarizability: 42.29848 Å^3
• Polar Surface Area: 86.69 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: 0.68
• LOG S: -2.62
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5