4-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyrimidin-2-amine

• ChemBase ID: 847417
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)c1nc(ncc1)N
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ccnc(n1)N
• InChI: InChI=1S/C20H25N5O/c1-26-15-4-2-3-14(11-15)16-12-25(17-5-8-22-20(21)23-17)18-13-6-9-24(10-7-13)19(16)18/h2-5,8,11,13,16,18-19H,6-7,9-10,12H2,1H3,(H2,21,22,23)/t16-,18-,19-/m1/s1
• InChIKey: WTOPHQURBKDFRF-BHIYHBOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyrimidin-2-amine
• Synonyms: 4-[(3S*,3aR*,7aR*)-3-(3-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.822899
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5042411
• LogD (pH = 7.4): 1.1160405
• Log P: 2.3814042
• Molar Refractivity: 103.6223 cm^3
• Polarizability: 38.759815 Å^3
• Polar Surface Area: 67.51 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: 2.53
• LOG S: -2.92
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 3