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

• ChemBase ID: 466806
• 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)c1cc(ncn1)N
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncnc(c1)N
• InChI: InChI=1S/C20H25N5O/c1-26-15-4-2-3-14(9-15)16-11-25(18-10-17(21)22-12-23-18)19-13-5-7-24(8-6-13)20(16)19/h2-4,9-10,12-13,16,19-20H,5-8,11H2,1H3,(H2,21,22,23)/t16-,19-,20-/m1/s1
• InChIKey: ATNZFKJZJBCOSZ-NSISKUIASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6112435
• LogD (pH = 7.4): 1.1160285
• Log P: 2.2970755
• Molar Refractivity: 103.9898 cm^3
• Polarizability: 38.75573 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: 2.5
• LOG S: -2.89
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 3