2-methyl-2-[2-(4-methyl-1,4-diazepan-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]propanoic acid

• ChemBase ID: 341704
• Molecular Formular: C18H29N5O3
• Molecular Mass: 363.45456
• Monoisotopic Mass: 363.22703981
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CCN(CCC1)C)N1CCOCC1
• Canonical SMILES: CN1CCCN(CC1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H29N5O3/c1-18(2,16(24)25)14-13-19-17(23-6-4-5-21(3)7-8-23)20-15(14)22-9-11-26-12-10-22/h13H,4-12H2,1-3H3,(H,24,25)
• InChIKey: YRFOTQPZGLUSSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[2-(4-methyl-1,4-diazepan-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]propanoic acid
• IUPAC Traditional name: 2-methyl-2-[2-(4-methyl-1,4-diazepan-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]propanoic acid
• Synonyms: 2-methyl-2-[2-(4-methyl-1,4-diazepan-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4968753
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.0238045
• LogD (pH = 7.4): -0.79546964
• Log P: -0.7751252
• Molar Refractivity: 102.2121 cm^3
• Polarizability: 37.904934 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.28
• LOG S: -5.01
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 4