N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-2-[4-(pyrrolidine-1-carbonyl)morpholin-3-yl]acetamide

• ChemBase ID: 439351
• Molecular Formular: C17H26N6O3
• Molecular Mass: 362.42674
• Monoisotopic Mass: 362.20663872
• SMILES: C(=O)(N1C(CC(=O)N(Cc2cnc(nc2)N)C)COCC1)N1CCCC1
• Canonical SMILES: CN(C(=O)CC1COCCN1C(=O)N1CCCC1)Cc1cnc(nc1)N
• InChI: InChI=1S/C17H26N6O3/c1-21(11-13-9-19-16(18)20-10-13)15(24)8-14-12-26-7-6-23(14)17(25)22-4-2-3-5-22/h9-10,14H,2-8,11-12H2,1H3,(H2,18,19,20)
• InChIKey: LIOOVNZOUBBGBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-2-[4-(pyrrolidine-1-carbonyl)morpholin-3-yl]acetamide
• IUPAC Traditional name: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-2-[4-(pyrrolidine-1-carbonyl)morpholin-3-yl]acetamide
• Synonyms: N-[(2-amino-5-pyrimidinyl)methyl]-N-methyl-2-[4-(1-pyrrolidinylcarbonyl)-3-morpholinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.58004
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2182267
• LogD (pH = 7.4): -1.2158673
• Log P: -1.2158371
• Molar Refractivity: 97.338 cm^3
• Polarizability: 36.48749 Å^3
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.34
• LOG S: -2.01
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 4