4-methyl-6-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidin-2-amine

• ChemBase ID: 321800
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: N1(C(=O)c2nc(nc(c2)C)N)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C18H21N7O2/c1-11-6-14(23-18(19)22-11)17(27)25-9-12-2-3-13(25)10-24(8-12)16(26)15-7-20-4-5-21-15/h4-7,12-13H,2-3,8-10H2,1H3,(H2,19,22,23)/t12-,13+/m0/s1
• InChIKey: CCRYTLZQISBWMJ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-6-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidin-2-amine
• Synonyms: 4-methyl-6-{[(1S*,5R*)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.176708
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.83740175
• LogD (pH = 7.4): -0.83642405
• Log P: -0.8364116
• Molar Refractivity: 98.5874 cm^3
• Polarizability: 36.44482 Å^3
• Polar Surface Area: 118.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.16
• LOG S: -2.2
• Polar Surface Area: 118.2 Å^2
• Rotatable Bonds: 2