2-(2-{[(1,3-dimethylpyrrolidin-3-yl)methyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid

• ChemBase ID: 350087
• Molecular Formular: C19H31N5O3
• Molecular Mass: 377.48114
• Monoisotopic Mass: 377.24268988
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NCC1(CN(CC1)C)C)N1CCOCC1
• Canonical SMILES: CN1CCC(C1)(C)CNc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C19H31N5O3/c1-18(2,16(25)26)14-11-20-17(21-12-19(3)5-6-23(4)13-19)22-15(14)24-7-9-27-10-8-24/h11H,5-10,12-13H2,1-4H3,(H,25,26)(H,20,21,22)
• InChIKey: LTURACCRUSRLBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3000772
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.7091762
• LogD (pH = 7.4): -0.76625884
• Log P: -0.75622225
• Molar Refractivity: 106.974 cm^3
• Polarizability: 39.739662 Å^3
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.32
• LOG S: -4.29
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 6