5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-N-phenylpyrimidin-2-amine

• ChemBase ID: 615205
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C19H20N4O/c24-18(23-12-14-6-4-5-7-15(14)13-23)16-10-20-19(21-11-16)22-17-8-2-1-3-9-17/h1-5,8-11,14-15H,6-7,12-13H2,(H,20,21,22)/t14-,15+
• InChIKey: QATROOSKJDDKQT-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-N-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-N-phenylpyrimidin-2-amine
• Synonyms: 5-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]-N-phenyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.812067
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6656673
• LogD (pH = 7.4): 2.6656709
• Log P: 2.6656725
• Molar Refractivity: 95.0269 cm^3
• Polarizability: 35.137962 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -3.11
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3