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

• ChemBase ID: 376315
• Molecular Formular: C13H16ClN5O2
• Molecular Mass: 309.75144
• Monoisotopic Mass: 309.09925246
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(Cc2oc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(o1)CN1CCN(CC1)c1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C13H16ClN5O2/c14-10-2-1-9(21-10)8-18-3-5-19(6-4-18)11-7-12(20)17-13(15)16-11/h1-2,7H,3-6,8H2,(H3,15,16,17,20)
• InChIKey: QRGBAPJEUBMBBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.440422
• Log P: 0.47986084
• Molar Refractivity: 89.0133 cm^3
• Polarizability: 29.850557 Å^3
• Polar Surface Area: 87.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.054327
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4248782

供应商提供(Chembridge)

• Log P: 0.94
• LOG S: -2.26
• Polar Surface Area: 91.39 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2