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

• ChemBase ID: 630849
• Molecular Formular: C19H29N5O
• Molecular Mass: 343.46646
• Monoisotopic Mass: 343.23721057
• SMILES: c1(N2CC3(N(CC2)C)CCC(=O)NCC3)nc(cc(n1)C)C1CCC1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C19H29N5O/c1-14-12-16(15-4-3-5-15)22-18(21-14)24-11-10-23(2)19(13-24)7-6-17(25)20-9-8-19/h12,15H,3-11,13H2,1-2H3,(H,20,25)
• InChIKey: LVRBHWCKINXDAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.21033
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2531749
• LogD (pH = 7.4): 0.52287364
• Log P: 1.4631515
• Molar Refractivity: 99.0443 cm^3
• Polarizability: 37.696224 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -3.51
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2