5-{2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 497294
• Molecular Formular: C19H21N5O2S
• Molecular Mass: 383.46734
• Monoisotopic Mass: 383.14159594
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCN(c2nc3c(s2)cccc3)CC1
• Canonical SMILES: Cc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H21N5O2S/c1-12-14(18(26)21-13(2)20-12)11-17(25)23-7-9-24(10-8-23)19-22-15-5-3-4-6-16(15)27-19/h3-6H,7-11H2,1-2H3,(H,20,21,26)
• InChIKey: PHWCTXWBUNFNMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.21718
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4154549
• LogD (pH = 7.4): 1.4101732
• Log P: 1.4159914
• Molar Refractivity: 104.5005 cm^3
• Polarizability: 40.304314 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -3.21
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 3