2-methyl-2-[4-(morpholin-4-yl)-2-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidin-5-yl]propanoic acid

• ChemBase ID: 534840
• Molecular Formular: C18H28N4O4
• Molecular Mass: 364.43932
• Monoisotopic Mass: 364.2110554
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)N[C@@H]1CC[C@H](CC1)O)N1CCOCC1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H28N4O4/c1-18(2,16(24)25)14-11-19-17(20-12-3-5-13(23)6-4-12)21-15(14)22-7-9-26-10-8-22/h11-13,23H,3-10H2,1-2H3,(H,24,25)(H,19,20,21)/t12-,13-
• InChIKey: UVAXIZRYCUCNPK-JOCQHMNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[4-(morpholin-4-yl)-2-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidin-5-yl]propanoic acid
• IUPAC Traditional name: 2-methyl-2-[4-(morpholin-4-yl)-2-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidin-5-yl]propanoic acid
• Synonyms: 2-{2-[(trans-4-hydroxycyclohexyl)amino]-4-morpholin-4-ylpyrimidin-5-yl}-2-methylpropanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7409372
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.13861798
• LogD (pH = 7.4): -0.5031658
• Log P: 0.16128209
• Molar Refractivity: 99.7455 cm^3
• Polarizability: 37.03262 Å^3
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.3
• LOG S: -1.21
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 5