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

• ChemBase ID: 852809
• Molecular Formular: C18H29N5O3
• Molecular Mass: 363.45456
• Monoisotopic Mass: 363.22703981
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NC1CN(CC1)CC)N1CCOCC1
• Canonical SMILES: CCN1CCC(C1)Nc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H29N5O3/c1-4-22-6-5-13(12-22)20-17-19-11-14(18(2,3)16(24)25)15(21-17)23-7-9-26-10-8-23/h11,13H,4-10,12H2,1-3H3,(H,24,25)(H,19,20,21)
• InChIKey: CJWRSWQTSYRUSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4392102
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.3204525
• LogD (pH = 7.4): -1.0028797
• Log P: -0.99570936
• Molar Refractivity: 102.3961 cm^3
• Polarizability: 37.90528 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: 0.08
• LOG S: -3.99
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 6