8-(4-aminopyrimidin-2-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 780751
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: c1(nc(ccn1)N)N1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)c1nccc(n1)N
• InChI: InChI=1S/C18H25N7O/c19-15-3-7-21-17(23-15)25-8-1-5-18(12-25)6-2-16(26)24(11-18)9-4-14-10-20-13-22-14/h3,7,10,13H,1-2,4-6,8-9,11-12H2,(H,20,22)(H2,19,21,23)
• InChIKey: ZJCSCRTYCJTAGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-aminopyrimidin-2-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(4-aminopyrimidin-2-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(4-amino-2-pyrimidinyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.484414
• LogD (pH = 7.4): 0.32847214
• Log P: 0.56703544
• Molar Refractivity: 100.8635 cm^3
• Polarizability: 37.255596 Å^3
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.29
• LOG S: -2.89
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 4