3-(2-amino-4-methyl-6-{[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amino}pyrimidin-5-yl)propanoic acid

• ChemBase ID: 495225
• Molecular Formular: C13H19N7O2
• Molecular Mass: 305.33566
• Monoisotopic Mass: 305.16002288
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)NC(Cn1ncnc1)C
• Canonical SMILES: CC(Nc1nc(N)nc(c1CCC(=O)O)C)Cn1cncn1
• InChI: InChI=1S/C13H19N7O2/c1-8(5-20-7-15-6-16-20)17-12-10(3-4-11(21)22)9(2)18-13(14)19-12/h6-8H,3-5H2,1-2H3,(H,21,22)(H3,14,17,18,19)
• InChIKey: FVACBDILTAHVMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-4-methyl-6-{[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amino}pyrimidin-5-yl)propanoic acid
• IUPAC Traditional name: 3-(2-amino-4-methyl-6-{[1-(1,2,4-triazol-1-yl)propan-2-yl]amino}pyrimidin-5-yl)propanoic acid
• Synonyms: 3-(2-amino-4-methyl-6-{[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]amino}pyrimidin-5-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8505588
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.0186546
• LogD (pH = 7.4): -2.1226816
• Log P: -2.0256476
• Molar Refractivity: 94.9614 cm^3
• Polarizability: 29.687893 Å^3
• Polar Surface Area: 131.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.01
• LOG S: -2.52
• Polar Surface Area: 131.84 Å^2
• Rotatable Bonds: 7