2-[2-(3,4-dimethylpiperazin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid

• ChemBase ID: 577199
• Molecular Formular: C18H29N5O3
• Molecular Mass: 363.45456
• Monoisotopic Mass: 363.22703981
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CC(N(CC1)C)C)N1CCOCC1
• Canonical SMILES: CN1CCN(CC1C)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H29N5O3/c1-13-12-23(6-5-21(13)4)17-19-11-14(18(2,3)16(24)25)15(20-17)22-7-9-26-10-8-22/h11,13H,5-10,12H2,1-4H3,(H,24,25)
• InChIKey: QQAFGVDPHVEUCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3,4-dimethylpiperazin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• IUPAC Traditional name: 2-[2-(3,4-dimethylpiperazin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• Synonyms: 2-[2-(3,4-dimethylpiperazin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4513938
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.5659613
• LogD (pH = 7.4): -0.5107683
• Log P: -0.41266924
• Molar Refractivity: 101.7655 cm^3
• Polarizability: 37.9049 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: 1.38
• LOG S: -5.1
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 4