3-(2-amino-4-methyl-6-{[3-(3-oxopiperazin-1-yl)propyl]amino}pyrimidin-5-yl)propanoic acid

• ChemBase ID: 764208
• Molecular Formular: C15H24N6O3
• Molecular Mass: 336.38946
• Monoisotopic Mass: 336.19098866
• SMILES: n1c(c(c(nc1N)C)CCC(=O)O)NCCCN1CC(=O)NCC1
• Canonical SMILES: OC(=O)CCc1c(NCCCN2CCNC(=O)C2)nc(nc1C)N
• InChI: InChI=1S/C15H24N6O3/c1-10-11(3-4-13(23)24)14(20-15(16)19-10)18-5-2-7-21-8-6-17-12(22)9-21/h2-9H2,1H3,(H,17,22)(H,23,24)(H3,16,18,19,20)
• InChIKey: AANPMUWXAULYBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-4-methyl-6-{[3-(3-oxopiperazin-1-yl)propyl]amino}pyrimidin-5-yl)propanoic acid
• IUPAC Traditional name: 3-(2-amino-4-methyl-6-{[3-(3-oxopiperazin-1-yl)propyl]amino}pyrimidin-5-yl)propanoic acid
• Synonyms: 3-(2-amino-4-methyl-6-{[3-(3-oxopiperazin-1-yl)propyl]amino}pyrimidin-5-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.730683
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -4.0632143
• LogD (pH = 7.4): -3.3077242
• Log P: -3.3039713
• Molar Refractivity: 92.0951 cm^3
• Polarizability: 33.598965 Å^3
• Polar Surface Area: 133.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.95
• LOG S: -2.36
• Polar Surface Area: 133.47 Å^2
• Rotatable Bonds: 8