9-(2-amino-6-methylpyrimidin-4-yl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 735969
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CC=C)CC2)cc(nc1N)C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)c2cc(C)nc(n2)N)CCC1=O
• InChI: InChI=1S/C17H25N5O/c1-3-8-22-12-17(5-4-15(22)23)6-9-21(10-7-17)14-11-13(2)19-16(18)20-14/h3,11H,1,4-10,12H2,2H3,(H2,18,19,20)
• InChIKey: AAPCKOGGXVXILI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.022741
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.49340066
• LogD (pH = 7.4): 0.6411077
• Log P: 1.3492602
• Molar Refractivity: 93.0271 cm^3
• Polarizability: 34.19085 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.71
• LOG S: -2.96
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3