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

• ChemBase ID: 850985
• Molecular Formular: C20H28N6
• Molecular Mass: 352.47652
• Monoisotopic Mass: 352.23754493
• SMILES: c1(nc(c2cnccc2)ccn1)N1CCC2(N(CCCN(C2)C)C)CC1
• Canonical SMILES: CN1CCCN(C2(C1)CCN(CC2)c1nccc(n1)c1cccnc1)C
• InChI: InChI=1S/C20H28N6/c1-24-11-4-12-25(2)20(16-24)7-13-26(14-8-20)19-22-10-6-18(23-19)17-5-3-9-21-15-17/h3,5-6,9-10,15H,4,7-8,11-14,16H2,1-2H3
• InChIKey: IPDMEFVUFSGWNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.4523103
• LogD (pH = 7.4): -1.0280708
• Log P: 1.5096228
• Molar Refractivity: 105.9604 cm^3
• Polarizability: 41.618004 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.5
• LOG S: -2.16
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 2