1-methyl-4-(6-methyl-2-propylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 860927
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: c1(N2CC3(N(CC2)C)CCC(=O)NCC3)nc(nc(c1)C)CCC
• Canonical SMILES: CCCc1nc(C)cc(n1)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C18H29N5O/c1-4-5-15-20-14(2)12-16(21-15)23-11-10-22(3)18(13-23)7-6-17(24)19-9-8-18/h12H,4-11,13H2,1-3H3,(H,19,24)
• InChIKey: JTFLLCOIXPEPCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(6-methyl-2-propylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1-methyl-4-(6-methyl-2-propylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 1-methyl-4-(6-methyl-2-propylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.279979
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.069133
• LogD (pH = 7.4): 0.59141433
• Log P: 1.6791111
• Molar Refractivity: 96.6724 cm^3
• Polarizability: 36.579933 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.04
• LOG S: -2.5
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3