2-amino-6-{2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 541947
• Molecular Formular: C17H19N5O4
• Molecular Mass: 357.36386
• Monoisotopic Mass: 357.14370411
• SMILES: N1(C(=O)CN(C(=O)Cc2nc([nH]c(=O)c2)N)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)Cc1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C17H19N5O4/c1-26-13-4-2-3-12(9-13)22-6-5-21(10-16(22)25)15(24)8-11-7-14(23)20-17(18)19-11/h2-4,7,9H,5-6,8,10H2,1H3,(H3,18,19,20,23)
• InChIKey: AVCZAUSWDLXCGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-{2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-amino-6-{2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-3H-pyrimidin-4-one
• Synonyms: 2-amino-6-{2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.141187
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.158586
• LogD (pH = 7.4): -1.1448553
• Log P: -1.1376375
• Molar Refractivity: 93.5906 cm^3
• Polarizability: 35.13145 Å^3
• Polar Surface Area: 117.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.08
• LOG S: -3.05
• Polar Surface Area: 121.62 Å^2
• Rotatable Bonds: 4