4-(3,5-dimethoxyphenyl)-6-methyl-5-(3-oxopiperazine-1-carbonyl)-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase ID: 452149
• Molecular Formular: C18H22N4O5
• Molecular Mass: 374.39108
• Monoisotopic Mass: 374.15901982
• SMILES: C1(=C(NC(=O)NC1c1cc(cc(c1)OC)OC)C)C(=O)N1CC(=O)NCC1
• Canonical SMILES: COc1cc(cc(c1)OC)C1NC(=O)NC(=C1C(=O)N1CCNC(=O)C1)C
• InChI: InChI=1S/C18H22N4O5/c1-10-15(17(24)22-5-4-19-14(23)9-22)16(21-18(25)20-10)11-6-12(26-2)8-13(7-11)27-3/h6-8,16H,4-5,9H2,1-3H3,(H,19,23)(H2,20,21,25)
• InChIKey: SKILNUHPQDRZSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethoxyphenyl)-6-methyl-5-(3-oxopiperazine-1-carbonyl)-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC Traditional name: 4-(3,5-dimethoxyphenyl)-6-methyl-5-(3-oxopiperazine-1-carbonyl)-3,4-dihydro-1H-pyrimidin-2-one
• Synonyms: 4-(3,5-dimethoxyphenyl)-6-methyl-5-[(3-oxopiperazin-1-yl)carbonyl]-3,4-dihydropyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.549892
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4474747
• LogD (pH = 7.4): -1.4474769
• Log P: -1.4474742
• Molar Refractivity: 97.2927 cm^3
• Polarizability: 36.937996 Å^3
• Polar Surface Area: 109.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.07
• LOG S: -2.33
• Polar Surface Area: 109.0 Å^2
• Rotatable Bonds: 4