4-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-3-(propan-2-yl)piperazin-2-one

• ChemBase ID: 548731
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)N)C(C(=O)NCC1)C(C)C
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N1CCNC(=O)C1C(C)C)C
• InChI: InChI=1S/C16H25N5O2/c1-9(2)7-11-8-12(20-16(17)19-11)15(23)21-6-5-18-14(22)13(21)10(3)4/h8-10,13H,5-7H2,1-4H3,(H,18,22)(H2,17,19,20)
• InChIKey: FPXVWWIEZWVJTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-3-(propan-2-yl)piperazin-2-one
• IUPAC Traditional name: 4-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-3-isopropylpiperazin-2-one
• Synonyms: 4-[(2-amino-6-isobutylpyrimidin-4-yl)carbonyl]-3-isopropylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.529228
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.325837
• LogD (pH = 7.4): 1.3263762
• Log P: 1.3263834
• Molar Refractivity: 88.5605 cm^3
• Polarizability: 33.215347 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.25
• LOG S: -3.05
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4