4-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 760989
• Molecular Formular: C20H31N5O
• Molecular Mass: 357.49304
• Monoisotopic Mass: 357.25286064
• SMILES: N1(C(=O)c2nc(nc(c2)C(C)C)N)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nc(N)nc(c1)C(C)C)C
• InChI: InChI=1S/C20H31N5O/c1-13(2)7-8-24-10-15-5-6-16(24)12-25(11-15)19(26)18-9-17(14(3)4)22-20(21)23-18/h7,9,14-16H,5-6,8,10-12H2,1-4H3,(H2,21,22,23)/t15-,16-/m1/s1
• InChIKey: UGBMMPKOOHYHFZ-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.131096
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.11674232
• LogD (pH = 7.4): 1.8911315
• Log P: 2.7367823
• Molar Refractivity: 106.6511 cm^3
• Polarizability: 39.89063 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -4.37
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4