N-ethyl-5-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 750631
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(Cc3cnc(nc3)NCC)C[C@H](C1)CC2
• Canonical SMILES: CCNc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C20H26N6O/c1-2-22-20-23-9-16(10-24-20)13-25-11-15-3-4-18(25)14-26(12-15)19(27)17-5-7-21-8-6-17/h5-10,15,18H,2-4,11-14H2,1H3,(H,22,23,24)/t15-,18-/m1/s1
• InChIKey: UXXYDVCQPNFTKO-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrimidin-2-amine
• Synonyms: N-ethyl-5-{[(1R*,5R*)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.006992
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.90807194
• LogD (pH = 7.4): 0.5739277
• Log P: 0.7801064
• Molar Refractivity: 106.8097 cm^3
• Polarizability: 39.69195 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.1
• LOG S: -3.1
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5