N-methyl-5-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyrimidin-2-amine

• ChemBase ID: 632533
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H27N5O/c1-14-3-5-15(6-4-14)18-13-27(19-16-7-9-26(10-8-16)20(18)19)21(28)17-11-24-22(23-2)25-12-17/h3-6,11-12,16,18-20H,7-10,13H2,1-2H3,(H,23,24,25)/t18-,19+,20+/m0/s1
• InChIKey: VFWLVRWPVKKRFA-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: N-methyl-5-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyrimidin-2-amine
• Synonyms: N-methyl-5-{[(3R*,3aR*,7aR*)-3-(4-methylphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.813765
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6551486
• LogD (pH = 7.4): 1.1186545
• Log P: 1.9496918
• Molar Refractivity: 111.8234 cm^3
• Polarizability: 41.627033 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.43
• LOG S: -3.17
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3