9-(2-aminopyrimidin-4-yl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 322124
• Molecular Formular: C14H21N5O
• Molecular Mass: 275.34944
• Monoisotopic Mass: 275.17461032
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)C)CC2)ccnc1N
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)c1ccnc(n1)N
• InChI: InChI=1S/C14H21N5O/c1-18-10-14(4-2-12(18)20)5-8-19(9-6-14)11-3-7-16-13(15)17-11/h3,7H,2,4-6,8-10H2,1H3,(H2,15,16,17)
• InChIKey: SCXNDIJEMQPNBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-aminopyrimidin-4-yl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2-aminopyrimidin-4-yl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(2-aminopyrimidin-4-yl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.83134
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.83031446
• LogD (pH = 7.4): 0.23773909
• Log P: 0.48664024
• Molar Refractivity: 79.2729 cm^3
• Polarizability: 28.99989 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.42
• LOG S: -1.57
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 1