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

• ChemBase ID: 579662
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3cnc(nc3)N(C)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C20H26N6O/c1-24(2)20-22-9-16(10-23-20)13-25-11-15-6-7-17(25)14-26(12-15)19(27)18-5-3-4-8-21-18/h3-5,8-10,15,17H,6-7,11-14H2,1-2H3/t15-,17-/m1/s1
• InChIKey: KAARKZWSAYEEJH-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.18215382
• LogD (pH = 7.4): 1.2605848
• Log P: 1.4444145
• Molar Refractivity: 105.9239 cm^3
• Polarizability: 39.697227 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.6
• LOG S: -2.38
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4