2-methyl-2-[4-(morpholin-4-yl)-2-{[(1S)-1-phenylethyl]amino}pyrimidin-5-yl]propanoic acid

• ChemBase ID: 635544
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)N[C@H](c1ccccc1)C)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)N[C@H](c1ccccc1)C)(C)C
• InChI: InChI=1S/C20H26N4O3/c1-14(15-7-5-4-6-8-15)22-19-21-13-16(20(2,3)18(25)26)17(23-19)24-9-11-27-12-10-24/h4-8,13-14H,9-12H2,1-3H3,(H,25,26)(H,21,22,23)/t14-/m0/s1
• InChIKey: OLKFMLOXABJPCU-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[4-(morpholin-4-yl)-2-{[(1S)-1-phenylethyl]amino}pyrimidin-5-yl]propanoic acid
• IUPAC Traditional name: 2-methyl-2-[4-(morpholin-4-yl)-2-{[(1S)-1-phenylethyl]amino}pyrimidin-5-yl]propanoic acid
• Synonyms: 2-methyl-2-(4-morpholin-4-yl-2-{[(1S)-1-phenylethyl]amino}pyrimidin-5-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7508774
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.867887
• LogD (pH = 7.4): 1.1964085
• Log P: 1.89193
• Molar Refractivity: 106.0932 cm^3
• Polarizability: 39.30527 Å^3
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.47
• LOG S: -2.76
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 6