4-(3-methylbutyl)-3-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}piperazin-2-one

• ChemBase ID: 497460
• Molecular Formular: C20H32N6O2
• Molecular Mass: 388.50708
• Monoisotopic Mass: 388.25867429
• SMILES: C(C(=O)N1CCN(c2ncccn2)CCC1)C1C(=O)NCCN1CCC(C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N1CCCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C20H32N6O2/c1-16(2)5-11-24-12-8-21-19(28)17(24)15-18(27)25-9-4-10-26(14-13-25)20-22-6-3-7-23-20/h3,6-7,16-17H,4-5,8-15H2,1-2H3,(H,21,28)
• InChIKey: YVWXJYSLTKJEEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylbutyl)-3-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}piperazin-2-one
• IUPAC Traditional name: 4-(3-methylbutyl)-3-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}piperazin-2-one
• Synonyms: 4-(3-methylbutyl)-3-{2-oxo-2-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]ethyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.116367
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2421914
• LogD (pH = 7.4): 0.34909484
• Log P: 0.64511645
• Molar Refractivity: 109.414 cm^3
• Polarizability: 41.647354 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.48
• LOG S: -1.95
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5