7,11-dimethyl-3-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 741442
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: C(=O)(N1CCC2(N(CCCN(C2)C)C)CC1)c1cnc(nc1)c1ccncc1
• Canonical SMILES: CN1CCCN(C2(C1)CCN(CC2)C(=O)c1cnc(nc1)c1ccncc1)C
• InChI: InChI=1S/C21H28N6O/c1-25-10-3-11-26(2)21(16-25)6-12-27(13-7-21)20(28)18-14-23-19(24-15-18)17-4-8-22-9-5-17/h4-5,8-9,14-15H,3,6-7,10-13,16H2,1-2H3
• InChIKey: GFUOAPFXFRLJCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,11-dimethyl-3-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 7,11-dimethyl-3-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 7,11-dimethyl-3-{[2-(4-pyridinyl)-5-pyrimidinyl]carbonyl}-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.902242
• LogD (pH = 7.4): -2.3762171
• Log P: 0.15285854
• Molar Refractivity: 121.1045 cm^3
• Polarizability: 42.609997 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.09
• LOG S: -3.36
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2