5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methylpyrimidin-2-amine

• ChemBase ID: 383472
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: N1(C(=O)c2cnc(nc2)NC)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H27N5O/c1-23-22-24-10-18(11-25-22)21(28)27-13-15-6-7-19(27)14-26(12-15)20-8-16-4-2-3-5-17(16)9-20/h2-5,10-11,15,19-20H,6-9,12-14H2,1H3,(H,23,24,25)/t15-,19+/m0/s1
• InChIKey: CBBJEXIRHLYOKM-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methylpyrimidin-2-amine
• Synonyms: 5-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-N-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.81454
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1810213
• LogD (pH = 7.4): 0.40356675
• Log P: 2.0292876
• Molar Refractivity: 111.9528 cm^3
• Polarizability: 41.549328 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: 1.41
• LOG S: -3.16
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3