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

• ChemBase ID: 721518
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)c1cc(ncn1)N
• Canonical SMILES: Nc1ncnc(c1)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C19H23N5/c20-16-10-17(22-12-21-16)24-11-15(13-4-2-1-3-5-13)19-18(24)14-6-8-23(19)9-7-14/h1-5,10,12,14-15,18-19H,6-9,11H2,(H2,20,21,22)/t15-,18-,19-/m1/s1
• InChIKey: UFNGEOYWDZWCLW-ATZDWAIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyrimidin-4-amine
• IUPAC Traditional name: 6-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyrimidin-4-amine
• Synonyms: 6-[(2R*,3S*,6R*)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6841365
• LogD (pH = 7.4): 0.95922405
• Log P: 2.4547467
• Molar Refractivity: 97.5266 cm^3
• Polarizability: 36.241707 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -2.75
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2