1-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoyl]-2-methyl-1,4-diazepan-5-one

• ChemBase ID: 363885
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)CCn1c(C)cc(nc1=O)C)C
• InChI: InChI=1S/C15H22N4O3/c1-10-8-11(2)19(15(22)17-10)7-5-14(21)18-6-4-13(20)16-9-12(18)3/h8,12H,4-7,9H2,1-3H3,(H,16,20)
• InChIKey: RIMLXLNYOJELJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoyl]-2-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-2-methyl-1,4-diazepan-5-one
• Synonyms: 1-[3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanoyl]-2-methyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.301357
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.232398
• LogD (pH = 7.4): -1.2323974
• Log P: -1.2323974
• Molar Refractivity: 82.6234 cm^3
• Polarizability: 31.071192 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.18
• LOG S: -2.59
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3