4-[4-(1-benzothiophene-5-carbonyl)piperazin-1-yl]-6-methylpyrimidin-2-amine

• ChemBase ID: 679833
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: n1c(N2CCN(C(=O)c3cc4c(scc4)cc3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCN(CC1)C(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C18H19N5OS/c1-12-10-16(21-18(19)20-12)22-5-7-23(8-6-22)17(24)14-2-3-15-13(11-14)4-9-25-15/h2-4,9-11H,5-8H2,1H3,(H2,19,20,21)
• InChIKey: BIKDVQJALWDTSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1-benzothiophene-5-carbonyl)piperazin-1-yl]-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-[4-(1-benzothiophene-5-carbonyl)piperazin-1-yl]-6-methylpyrimidin-2-amine
• Synonyms: 4-[4-(1-benzothien-5-ylcarbonyl)-1-piperazinyl]-6-methyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.018988
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.69966555
• LogD (pH = 7.4): 1.8471037
• Log P: 2.5376801
• Molar Refractivity: 101.0342 cm^3
• Polarizability: 37.805923 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -4.01
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2