2-methyl-2-{2-[(1-methylpyrrolidin-3-yl)amino]-4-(morpholin-4-yl)pyrimidin-5-yl}propanoic acid

• ChemBase ID: 405396
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NC1CN(CC1)C)N1CCOCC1
• Canonical SMILES: CN1CCC(C1)Nc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C17H27N5O3/c1-17(2,15(23)24)13-10-18-16(19-12-4-5-21(3)11-12)20-14(13)22-6-8-25-9-7-22/h10,12H,4-9,11H2,1-3H3,(H,23,24)(H,18,19,20)
• InChIKey: BONVXJLBEJLPCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4394162
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.667623
• LogD (pH = 7.4): -1.367506
• Log P: -1.3475454
• Molar Refractivity: 97.6475 cm^3
• Polarizability: 36.07208 Å^3
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.45
• LOG S: -3.43
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 5