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

• ChemBase ID: 340042
• Molecular Formular: C16H24N6O2
• Molecular Mass: 332.40076
• Monoisotopic Mass: 332.19607404
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)c1cnc(nc1)NCC)CC2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C16H24N6O2/c1-3-17-15-19-10-12(11-20-15)13(23)22-7-4-16(5-8-22)14(24)18-6-9-21(16)2/h10-11H,3-9H2,1-2H3,(H,18,24)(H,17,19,20)
• InChIKey: WQOGNWHDRVUKNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(ethylamino)pyrimidine-5-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-[2-(ethylamino)pyrimidine-5-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.42477
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3932934
• LogD (pH = 7.4): -1.245344
• Log P: -1.1657549
• Molar Refractivity: 92.8079 cm^3
• Polarizability: 34.0991 Å^3
• Polar Surface Area: 90.46 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: -1.94
• LOG S: -1.28
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 3