2-amino-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-phenylpyrimidine-5-carboxamide

• ChemBase ID: 701664
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(C(=O)NC2CC3(OCC2)CCOCC3)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C20H24N4O3/c21-19-22-13-16(17(24-19)14-4-2-1-3-5-14)18(25)23-15-6-9-27-20(12-15)7-10-26-11-8-20/h1-5,13,15H,6-12H2,(H,23,25)(H2,21,22,24)
• InChIKey: UNRGORRVQOAQFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-phenylpyrimidine-5-carboxamide
• IUPAC Traditional name: 2-amino-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-phenylpyrimidine-5-carboxamide
• Synonyms: 2-amino-N-1,9-dioxaspiro[5.5]undec-4-yl-4-phenylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.632474
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8518722
• LogD (pH = 7.4): 0.85311264
• Log P: 0.8531285
• Molar Refractivity: 102.9486 cm^3
• Polarizability: 39.967537 Å^3
• Polar Surface Area: 99.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.08
• LOG S: -3.48
• Polar Surface Area: 99.36 Å^2
• Rotatable Bonds: 3