N-({8-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide

• ChemBase ID: 695311
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: c1(nc(nc(c1CC=C)C)N)N1CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CCC2(CC1)CCC(O2)CNC(=O)C)N
• InChI: InChI=1S/C19H29N5O2/c1-4-5-16-13(2)22-18(20)23-17(16)24-10-8-19(9-11-24)7-6-15(26-19)12-21-14(3)25/h4,15H,1,5-12H2,2-3H3,(H,21,25)(H2,20,22,23)
• InChIKey: NXVZQHYQUUIRGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({8-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• IUPAC Traditional name: N-({8-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• Synonyms: N-{[8-(5-allyl-2-amino-6-methylpyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.206739
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5944938
• LogD (pH = 7.4): 0.63433015
• Log P: 1.20442
• Molar Refractivity: 103.9595 cm^3
• Polarizability: 38.572483 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.85
• LOG S: -3.73
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 5