N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase ID: 609910
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: C1([C@@H]2C[C@H]1CC[C@@H]2CNC(=O)c1cnc(nc1)NC)(C)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)NC[C@H]1CC[C@@H]2C[C@H]1C2(C)C
• InChI: InChI=1S/C16H24N4O/c1-16(2)12-5-4-10(13(16)6-12)7-18-14(21)11-8-19-15(17-3)20-9-11/h8-10,12-13H,4-7H2,1-3H3,(H,18,21)(H,17,19,20)/t10-,12-,13-/m1/s1
• InChIKey: JJRPXHWHQLZTEU-RAIGVLPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-2-(methylamino)pyrimidine-5-carboxamide
• Synonyms: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-yl]methyl}-2-(methylamino)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7277975
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6426123
• LogD (pH = 7.4): 1.6427077
• Log P: 1.642709
• Molar Refractivity: 84.2999 cm^3
• Polarizability: 31.318947 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.34
• LOG S: -3.3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4