3-(2-amino-4-{[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}-6-methylpyrimidin-5-yl)propanoic acid

• ChemBase ID: 531552
• Molecular Formular: C15H21N5O2S
• Molecular Mass: 335.42454
• Monoisotopic Mass: 335.14159594
• SMILES: n1c(c(c(nc1N)C)CCC(=O)O)NCCc1nc(c(s1)C)C
• Canonical SMILES: OC(=O)CCc1c(NCCc2sc(c(n2)C)C)nc(nc1C)N
• InChI: InChI=1S/C15H21N5O2S/c1-8-10(3)23-12(18-8)6-7-17-14-11(4-5-13(21)22)9(2)19-15(16)20-14/h4-7H2,1-3H3,(H,21,22)(H3,16,17,19,20)
• InChIKey: DMHLLSGOULCCNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-4-{[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}-6-methylpyrimidin-5-yl)propanoic acid
• IUPAC Traditional name: 3-(2-amino-4-{[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}-6-methylpyrimidin-5-yl)propanoic acid
• Synonyms: 3-(2-amino-4-{[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]amino}-6-methylpyrimidin-5-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.6289754
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.49433744
• LogD (pH = 7.4): -0.59106976
• Log P: -0.5004516
• Molar Refractivity: 91.8713 cm^3
• Polarizability: 33.189465 Å^3
• Polar Surface Area: 114.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.54
• LOG S: -3.51
• Polar Surface Area: 114.02 Å^2
• Rotatable Bonds: 7