1-methyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 771608
• Molecular Formular: C16H24N4O4
• Molecular Mass: 336.38616
• Monoisotopic Mass: 336.17975527
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CC(OCCC1)CN1CCCC1
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C16H24N4O4/c1-18-11-13(14(21)17-16(18)23)15(22)20-7-4-8-24-12(10-20)9-19-5-2-3-6-19/h11-12H,2-10H2,1H3,(H,17,21,23)
• InChIKey: KPKOZVJOMIDBIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-methyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-3H-pyrimidine-2,4-dione
• Synonyms: 1-methyl-5-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.159441
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.0996847
• LogD (pH = 7.4): -2.4036736
• Log P: -1.560401
• Molar Refractivity: 87.7261 cm^3
• Polarizability: 33.70127 Å^3
• Polar Surface Area: 82.19 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: -1.51
• LOG S: -1.67
• Polar Surface Area: 87.64 Å^2
• Rotatable Bonds: 3