3-(2-amino-4-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-6-methylpyrimidin-5-yl)propanoic acid

• ChemBase ID: 547744
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N(Cc1n[nH]c(c1)C1CC1)C)N
• InChI: InChI=1S/C16H22N6O2/c1-9-12(5-6-14(23)24)15(19-16(17)18-9)22(2)8-11-7-13(21-20-11)10-3-4-10/h7,10H,3-6,8H2,1-2H3,(H,20,21)(H,23,24)(H2,17,18,19)
• InChIKey: ZQIGHKUBUWKXBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-4-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-6-methylpyrimidin-5-yl)propanoic acid
• IUPAC Traditional name: 3-(2-amino-4-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-6-methylpyrimidin-5-yl)propanoic acid
• Synonyms: 3-{2-amino-4-[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]-6-methylpyrimidin-5-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7358277
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.6111301
• LogD (pH = 7.4): -0.7367454
• Log P: -0.61816335
• Molar Refractivity: 92.7318 cm^3
• Polarizability: 33.468388 Å^3
• Polar Surface Area: 121.02 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: 1.82
• LOG S: -2.68
• Polar Surface Area: 121.02 Å^2
• Rotatable Bonds: 7