5-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 428596
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1cnc([nH]c1=O)C(C)C
• InChI: InChI=1S/C18H29N5O2/c1-13(2)15-19-11-14(16(24)20-15)17(25)23-10-9-22(4)18(12-23)5-7-21(3)8-6-18/h11,13H,5-10,12H2,1-4H3,(H,19,20,24)
• InChIKey: UYTAZCVEGAKIEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-2-isopropyl-3H-pyrimidin-4-one
• Synonyms: 5-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)carbonyl]-2-isopropylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2755575
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.1835766
• LogD (pH = 7.4): -1.8556103
• Log P: -0.7939716
• Molar Refractivity: 97.6318 cm^3
• Polarizability: 37.660706 Å^3
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.05
• LOG S: -3.09
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 2