2-{2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid

• ChemBase ID: 690993
• Molecular Formular: C18H29N5O4
• Molecular Mass: 379.45396
• Monoisotopic Mass: 379.22195443
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CC(N(CC1)C)CO)N1CCOCC1
• Canonical SMILES: OCC1CN(CCN1C)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H29N5O4/c1-18(2,16(25)26)14-10-19-17(20-15(14)22-6-8-27-9-7-22)23-5-4-21(3)13(11-23)12-24/h10,13,24H,4-9,11-12H2,1-3H3,(H,25,26)
• InChIKey: QMQCBIJVIDNOMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid
• IUPAC Traditional name: 2-{2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid
• Synonyms: 2-{2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl}-2-methylpropanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4515636
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -1.491776
• LogD (pH = 7.4): -1.6183776
• Log P: -1.3487159
• Molar Refractivity: 103.3092 cm^3
• Polarizability: 38.56166 Å^3
• Polar Surface Area: 102.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.87
• LOG S: -4.78
• Polar Surface Area: 102.26 Å^2
• Rotatable Bonds: 5