2-(dimethylamino)-8-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 825905
• Molecular Formular: C19H29N7O
• Molecular Mass: 371.47986
• Monoisotopic Mass: 371.24335858
• SMILES: C1(=NC2(C(=O)N1)CCN(c1nc(nc(c1)C1CCNCC1)C)CC2)N(C)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N1CCC2(CC1)N=C(NC2=O)N(C)C
• InChI: InChI=1S/C19H29N7O/c1-13-21-15(14-4-8-20-9-5-14)12-16(22-13)26-10-6-19(7-11-26)17(27)23-18(24-19)25(2)3/h12,14,20H,4-11H2,1-3H3,(H,23,24,27)
• InChIKey: VDXVPLMDSIXISW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-8-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-(dimethylamino)-8-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-(dimethylamino)-8-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.027173
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.7191865
• LogD (pH = 7.4): -1.4183452
• Log P: 1.0865176
• Molar Refractivity: 105.9093 cm^3
• Polarizability: 39.57247 Å^3
• Polar Surface Area: 85.75 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: -0.16
• LOG S: -3.08
• Polar Surface Area: 85.75 Å^2