5-(2-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 495497
• Molecular Formular: C19H23FN4O2
• Molecular Mass: 358.4099232
• Monoisotopic Mass: 358.18050422
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H23FN4O2/c1-12-17(19(26)22-13(2)21-12)10-18(25)24-9-3-4-16(11-24)23-15-7-5-14(20)6-8-15/h5-8,16,23H,3-4,9-11H2,1-2H3,(H,21,22,26)
• InChIKey: NDOKVAAJEMAAOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-(2-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-2-oxoethyl)-2,6-dimethyl-3H-pyrimidin-4-one
• Synonyms: 5-(2-{3-[(4-fluorophenyl)amino]-1-piperidinyl}-2-oxoethyl)-2,6-dimethyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217187
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7011811
• LogD (pH = 7.4): 0.72977567
• Log P: 0.7360411
• Molar Refractivity: 99.1183 cm^3
• Polarizability: 36.552174 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.03
• LOG S: -3.55
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4