5-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 793233
• Molecular Formular: C14H16N6O4
• Molecular Mass: 332.31464
• Monoisotopic Mass: 332.12330302
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCN(c2nc(ccn2)OC)CC1
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H16N6O4/c1-24-10-2-3-15-13(17-10)20-6-4-19(5-7-20)12(22)9-8-16-14(23)18-11(9)21/h2-3,8H,4-7H2,1H3,(H2,16,18,21,23)
• InChIKey: IKSNJVKCLORMSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.973781
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.74485683
• LogD (pH = 7.4): -0.7092732
• Log P: -0.6973367
• Molar Refractivity: 83.5948 cm^3
• Polarizability: 30.890993 Å^3
• Polar Surface Area: 116.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.14
• LOG S: -2.81
• Polar Surface Area: 124.28 Å^2
• Rotatable Bonds: 3