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

• ChemBase ID: 625872
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: N1(C(=O)c2nccnc2)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)c1cnccn1
• InChI: InChI=1S/C19H25N7O/c1-2-21-19-23-7-15(8-24-19)12-25-10-14-3-4-16(25)13-26(11-14)18(27)17-9-20-5-6-22-17/h5-9,14,16H,2-4,10-13H2,1H3,(H,21,23,24)/t14-,16-/m1/s1
• InChIKey: YINXAWLDVQDXIX-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.006992
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.5919298
• LogD (pH = 7.4): -0.20663196
• Log P: -0.051715694
• Molar Refractivity: 104.2808 cm^3
• Polarizability: 38.81951 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.4
• LOG S: -2.85
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 5