N,N-dimethyl-5-{[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 565904
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(Cc3cnc(nc3)N(C)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C20H26N6O/c1-24(2)20-22-8-16(9-23-20)13-25-11-15-5-6-18(25)14-26(12-15)19(27)17-4-3-7-21-10-17/h3-4,7-10,15,18H,5-6,11-14H2,1-2H3/t15-,18-/m1/s1
• InChIKey: QXTHUJUETWKGTC-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-{[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N,N-dimethyl-5-{[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrimidin-2-amine
• Synonyms: N,N-dimethyl-5-{[(1R*,5R*)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.60374933
• LogD (pH = 7.4): 0.8626181
• Log P: 1.0585642
• Molar Refractivity: 106.2959 cm^3
• Polarizability: 39.692287 Å^3
• Polar Surface Area: 65.46 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 0.31
• LOG S: -3.45
• Polar Surface Area: 65.46 Å^2