8-(2-amino-6-methylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 792805
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: n1c(N2CC3(CN(C(=O)CC3)Cc3cnccc3)CCC2)cc(nc1N)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCCN(C2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H26N6O/c1-15-10-17(24-19(21)23-15)25-9-3-6-20(13-25)7-5-18(27)26(14-20)12-16-4-2-8-22-11-16/h2,4,8,10-11H,3,5-7,9,12-14H2,1H3,(H2,21,23,24)
• InChIKey: XZXCIBVAAGYEGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-amino-6-methylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(2-amino-6-methylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(2-amino-6-methylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.021915
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.63321
• LogD (pH = 7.4): 0.5754387
• Log P: 1.2807186
• Molar Refractivity: 106.1661 cm^3
• Polarizability: 39.442513 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -1.53
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 3