5-[(4aR,8aR)-octahydro-2H-1,4-benzoxazine-4-carbonyl]-N-phenylpyrimidin-2-amine

• ChemBase ID: 628391
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: O=C(N1CCO[C@H]2[C@H]1CCCC2)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H22N4O2/c24-18(23-10-11-25-17-9-5-4-8-16(17)23)14-12-20-19(21-13-14)22-15-6-2-1-3-7-15/h1-3,6-7,12-13,16-17H,4-5,8-11H2,(H,20,21,22)/t16-,17-/m1/s1
• InChIKey: BFAVGYHCIRHVND-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4aR,8aR)-octahydro-2H-1,4-benzoxazine-4-carbonyl]-N-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-[(4aR,8aR)-octahydro-1,4-benzoxazine-4-carbonyl]-N-phenylpyrimidin-2-amine
• Synonyms: 5-[(4aR*,8aR*)-octahydro-4H-1,4-benzoxazin-4-ylcarbonyl]-N-phenyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.806592
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6624029
• LogD (pH = 7.4): 2.6624064
• Log P: 2.662408
• Molar Refractivity: 95.1842 cm^3
• Polarizability: 36.080193 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -2.64
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3