8-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 545046
• Molecular Formular: C19H30N6O2
• Molecular Mass: 374.4805
• Monoisotopic Mass: 374.24302423
• SMILES: n1c(N2CC3(CN(C(=O)CC3)CCOC)CCC2)cc(nc1N)NC1CC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)c2cc(NC3CC3)nc(n2)N)CCC1=O
• InChI: InChI=1S/C19H30N6O2/c1-27-10-9-25-13-19(7-5-17(25)26)6-2-8-24(12-19)16-11-15(21-14-3-4-14)22-18(20)23-16/h11,14H,2-10,12-13H2,1H3,(H3,20,21,22,23)
• InChIKey: KGIDDGSMQHFEOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[2-amino-6-(cyclopropylamino)-4-pyrimidinyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.050913
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.25316596
• LogD (pH = 7.4): 0.98740625
• Log P: 1.1283724
• Molar Refractivity: 107.8809 cm^3
• Polarizability: 39.322475 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.36
• LOG S: -3.95
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 6