2-methyl-2-[4-(morpholin-4-yl)-2-[(oxan-4-ylmethyl)amino]pyrimidin-5-yl]propanoic acid

• ChemBase ID: 420206
• Molecular Formular: C18H28N4O4
• Molecular Mass: 364.43932
• Monoisotopic Mass: 364.2110554
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NCC1CCOCC1)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)NCC1CCOCC1)(C)C
• InChI: InChI=1S/C18H28N4O4/c1-18(2,16(23)24)14-12-20-17(19-11-13-3-7-25-8-4-13)21-15(14)22-5-9-26-10-6-22/h12-13H,3-11H2,1-2H3,(H,23,24)(H,19,20,21)
• InChIKey: CNNUUANQJRVVEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[4-(morpholin-4-yl)-2-[(oxan-4-ylmethyl)amino]pyrimidin-5-yl]propanoic acid
• IUPAC Traditional name: 2-methyl-2-[4-(morpholin-4-yl)-2-[(oxan-4-ylmethyl)amino]pyrimidin-5-yl]propanoic acid
• Synonyms: 2-methyl-2-{4-morpholin-4-yl-2-[(tetrahydro-2H-pyran-4-ylmethyl)amino]pyrimidin-5-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.673655
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.14429338
• LogD (pH = 7.4): -0.47472963
• Log P: 0.16502476
• Molar Refractivity: 100.3553 cm^3
• Polarizability: 37.10227 Å^3
• Polar Surface Area: 96.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.22
• LOG S: -1.27
• Polar Surface Area: 96.81 Å^2
• Rotatable Bonds: 6