N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 686272
• Molecular Formular: C17H26N4
• Molecular Mass: 286.41514
• Monoisotopic Mass: 286.21574685
• SMILES: C1([C@@H]2C[C@H]1CC[C@@H]2CNc1c2c(ncn1)CNCC2)(C)C
• Canonical SMILES: CC1(C)[C@@H]2CC[C@@H]([C@H]1C2)CNc1ncnc2c1CCNC2
• InChI: InChI=1S/C17H26N4/c1-17(2)12-4-3-11(14(17)7-12)8-19-16-13-5-6-18-9-15(13)20-10-21-16/h10-12,14,18H,3-9H2,1-2H3,(H,19,20,21)/t11-,12-,14-/m1/s1
• InChIKey: FKEWHCUHQZINKV-YRGRVCCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-yl]methyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.124351405
• LogD (pH = 7.4): 1.5921105
• Log P: 2.1637735
• Molar Refractivity: 86.7277 cm^3
• Polarizability: 32.87591 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.21
• LOG S: -3.02
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 3