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

• ChemBase ID: 639364
• Molecular Formular: C19H23FN4O2
• Molecular Mass: 358.4099232
• Monoisotopic Mass: 358.18050422
• SMILES: [nH]1c(nc(cc1=O)CC(=O)N1CC(CCc2cc(F)ccc2)CCC1)N
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)Cc1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C19H23FN4O2/c20-15-5-1-3-13(9-15)6-7-14-4-2-8-24(12-14)18(26)11-16-10-17(25)23-19(21)22-16/h1,3,5,9-10,14H,2,4,6-8,11-12H2,(H3,21,22,23,25)
• InChIKey: OLACLFCZNBCSBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.141199
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7725917
• LogD (pH = 7.4): 1.7889323
• Log P: 1.7961897
• Molar Refractivity: 97.7456 cm^3
• Polarizability: 36.473503 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.61
• LOG S: -4.04
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 5