9-(2-amino-6-methylpyrimidin-4-yl)-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 529390
• Molecular Formular: C20H29N7O
• Molecular Mass: 383.49056
• Monoisotopic Mass: 383.24335858
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCCn3cncc3)CC2)cc(nc1N)C
• Canonical SMILES: O=C1CCC2(CN1CCCn1cncc1)CCN(CC2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H29N7O/c1-16-13-17(24-19(21)23-16)26-10-5-20(6-11-26)4-3-18(28)27(14-20)9-2-8-25-12-7-22-15-25/h7,12-13,15H,2-6,8-11,14H2,1H3,(H2,21,23,24)
• InChIKey: KBSFEJBSDWKLBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-amino-6-methylpyrimidin-4-yl)-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2-amino-6-methylpyrimidin-4-yl)-2-[3-(imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(2-amino-6-methylpyrimidin-4-yl)-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.022741
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7905998
• LogD (pH = 7.4): -0.19192068
• Log P: 0.5848971
• Molar Refractivity: 110.6703 cm^3
• Polarizability: 40.852654 Å^3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.98
• LOG S: -2.83
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 5