5-methyl-1-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 734717
• Molecular Formular: C16H20N6O3
• Molecular Mass: 344.3684
• Monoisotopic Mass: 344.15968853
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ncccn1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H20N6O3/c1-12-10-22(16(25)19-14(12)24)11-13(23)20-6-3-7-21(9-8-20)15-17-4-2-5-18-15/h2,4-5,10H,3,6-9,11H2,1H3,(H,19,24,25)
• InChIKey: HNICTHBKASYZEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-methyl-1-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}-3H-pyrimidine-2,4-dione
• Synonyms: 5-methyl-1-[2-oxo-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001405
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5663929
• LogD (pH = 7.4): -0.5652976
• Log P: -0.5641964
• Molar Refractivity: 90.9476 cm^3
• Polarizability: 33.804844 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.24
• LOG S: -3.23
• Polar Surface Area: 104.19 Å^2
• Rotatable Bonds: 3