2-methyl-2-{2-[(1-methylpiperidin-3-yl)amino]-4-(morpholin-4-yl)pyrimidin-5-yl}propanoic acid

• ChemBase ID: 415700
• Molecular Formular: C18H29N5O3
• Molecular Mass: 363.45456
• Monoisotopic Mass: 363.22703981
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NC1CN(CCC1)C)N1CCOCC1
• Canonical SMILES: CN1CCCC(C1)Nc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H29N5O3/c1-18(2,16(24)25)14-11-19-17(20-13-5-4-6-22(3)12-13)21-15(14)23-7-9-26-10-8-23/h11,13H,4-10,12H2,1-3H3,(H,24,25)(H,19,20,21)
• InChIKey: WTNCLSKIPXKKNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-{2-[(1-methylpiperidin-3-yl)amino]-4-(morpholin-4-yl)pyrimidin-5-yl}propanoic acid
• IUPAC Traditional name: 2-methyl-2-{2-[(1-methylpiperidin-3-yl)amino]-4-(morpholin-4-yl)pyrimidin-5-yl}propanoic acid
• Synonyms: 2-methyl-2-{2-[(1-methylpiperidin-3-yl)amino]-4-morpholin-4-ylpyrimidin-5-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4394464
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.1463664
• LogD (pH = 7.4): -0.8526578
• Log P: -0.8284326
• Molar Refractivity: 102.2921 cm^3
• Polarizability: 37.905285 Å^3
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.02
• LOG S: -3.9
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 5