2-amino-6-{4-[3-(5-methylfuran-2-yl)butyl]piperazin-1-yl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 528612
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(CCC(c2oc(cc2)C)C)CC1
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCN(CC1)c1cc(=O)[nH]c(n1)N)C
• InChI: InChI=1S/C17H25N5O2/c1-12(14-4-3-13(2)24-14)5-6-21-7-9-22(10-8-21)15-11-16(23)20-17(18)19-15/h3-4,11-12H,5-10H2,1-2H3,(H3,18,19,20,23)
• InChIKey: OGRYSUIVQUBHPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-{4-[3-(5-methylfuran-2-yl)butyl]piperazin-1-yl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-amino-6-{4-[3-(5-methylfuran-2-yl)butyl]piperazin-1-yl}-3H-pyrimidin-4-one
• Synonyms: 2-amino-6-{4-[3-(5-methyl-2-furyl)butyl]piperazin-1-yl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 91.39 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 1.97
• LOG S: -3.3

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.078181
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0911976
• LogD (pH = 7.4): 0.73717886
• Log P: 1.0522699
• Molar Refractivity: 103.3387 cm^3
• Polarizability: 35.03501 Å^3
• Polar Surface Area: 87.1 Å^2