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

• ChemBase ID: 341422
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n1c(c(c(nc1N)C)CCC(=O)O)NCc1cc(ccc1)C
• Canonical SMILES: OC(=O)CCc1c(NCc2cccc(c2)C)nc(nc1C)N
• InChI: InChI=1S/C16H20N4O2/c1-10-4-3-5-12(8-10)9-18-15-13(6-7-14(21)22)11(2)19-16(17)20-15/h3-5,8H,6-7,9H2,1-2H3,(H,21,22)(H3,17,18,19,20)
• InChIKey: KPCWLQLOUHAQHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.991408
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.26452842
• LogD (pH = 7.4): 0.15774804
• Log P: 0.25562304
• Molar Refractivity: 88.0299 cm^3
• Polarizability: 31.81853 Å^3
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.73
• LOG S: -2.96
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 6