9-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 529256
• Molecular Formular: C18H28N6O2
• Molecular Mass: 360.45392
• Monoisotopic Mass: 360.22737417
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)c1nc(nc(c1)CC(C)C)N)CC2
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N1CCC2(CC1)N(C)CCNC2=O)C
• InChI: InChI=1S/C18H28N6O2/c1-12(2)10-13-11-14(22-17(19)21-13)15(25)24-7-4-18(5-8-24)16(26)20-6-9-23(18)3/h11-12H,4-10H2,1-3H3,(H,20,26)(H2,19,21,22)
• InChIKey: DUWRRTWPVNFYQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[(2-amino-6-isobutylpyrimidin-4-yl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.394589
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0659071
• LogD (pH = 7.4): 0.051871974
• Log P: 0.12507714
• Molar Refractivity: 100.5619 cm^3
• Polarizability: 37.69467 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.09
• LOG S: -3.21
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 3