5-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol

• ChemBase ID: 841404
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: N1(C(=O)c2c(nc(nc2)c2sccc2)O)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1cnc(nc1O)c1cccs1
• InChI: InChI=1S/C18H19N3O2S/c1-11-4-5-12-9-21(10-13(12)7-11)18(23)14-8-19-16(20-17(14)22)15-3-2-6-24-15/h2-4,6,8,12-13H,5,7,9-10H2,1H3,(H,19,20,22)/t12-,13+/m1/s1
• InChIKey: GGECESWQGNHDPY-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol
• IUPAC Traditional name: 5-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol
• Synonyms: 5-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}-2-(2-thienyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.667507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7266288
• LogD (pH = 7.4): 3.726404
• Log P: 3.7266319
• Molar Refractivity: 105.4721 cm^3
• Polarizability: 35.81981 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -3.77
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2