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

• ChemBase ID: 333962
• Molecular Formular: C20H29N7O2
• Molecular Mass: 399.48996
• Monoisotopic Mass: 399.2382732
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCCn3cncc3)CC2)cc(nc1N)OC
• Canonical SMILES: COc1nc(N)nc(c1)N1CCC2(CC1)CCC(=O)N(C2)CCCn1ccnc1
• InChI: InChI=1S/C20H29N7O2/c1-29-17-13-16(23-19(21)24-17)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: WWHFVRSBYRLGMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.355614
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.9671704
• LogD (pH = 7.4): 0.7006899
• Log P: 0.89031315
• Molar Refractivity: 112.8555 cm^3
• Polarizability: 41.631123 Å^3
• Polar Surface Area: 102.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.32
• LOG S: -3.24
• Polar Surface Area: 102.4 Å^2
• Rotatable Bonds: 6