5-[(2R,5R)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazine-1-carbonyl]-N-methylpyrimidin-2-amine

• ChemBase ID: 709386
• Molecular Formular: C15H23N5O
• Molecular Mass: 289.37602
• Monoisotopic Mass: 289.19026038
• SMILES: N1(C(=O)c2cnc(nc2)NC)C[C@H](N(C[C@H]1C)CC=C)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1C[C@@H](C)N(C[C@H]1C)CC=C
• InChI: InChI=1S/C15H23N5O/c1-5-6-19-9-12(3)20(10-11(19)2)14(21)13-7-17-15(16-4)18-8-13/h5,7-8,11-12H,1,6,9-10H2,2-4H3,(H,16,17,18)/t11-,12-/m1/s1
• InChIKey: ZMRCLSVWHYJTAI-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2R,5R)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazine-1-carbonyl]-N-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-[(2R,5R)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazine-1-carbonyl]-N-methylpyrimidin-2-amine
• Synonyms: 5-{[(2R*,5R*)-4-allyl-2,5-dimethylpiperazin-1-yl]carbonyl}-N-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.81374
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.52822226
• LogD (pH = 7.4): 0.7849699
• Log P: 0.9108115
• Molar Refractivity: 85.7843 cm^3
• Polarizability: 31.489202 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.12
• LOG S: -2.72
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4