N-{[1-(ethoxymethyl)cyclobutyl]methyl}-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase ID: 858076
• Molecular Formular: C22H37N5O
• Molecular Mass: 387.56208
• Monoisotopic Mass: 387.29981083
• SMILES: n1c(nc(cc1N1CCC(NCC2(COCC)CCC2)CC1)C)N1CCCC1
• Canonical SMILES: CCOCC1(CCC1)CNC1CCN(CC1)c1cc(C)nc(n1)N1CCCC1
• InChI: InChI=1S/C22H37N5O/c1-3-28-17-22(9-6-10-22)16-23-19-7-13-26(14-8-19)20-15-18(2)24-21(25-20)27-11-4-5-12-27/h15,19,23H,3-14,16-17H2,1-2H3
• InChIKey: AKYXVRHABAPCIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC Traditional name: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• Synonyms: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9242923
• LogD (pH = 7.4): -0.19817036
• Log P: 3.0423026
• Molar Refractivity: 116.3435 cm^3
• Polarizability: 43.915176 Å^3
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.62
• LOG S: -4.11
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 8