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

• ChemBase ID: 725292
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: N1(C(=O)c2c(nc(N3CCN(CC3)C)nc2)C)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C19H27N5O/c1-14-17(11-20-19(21-14)23-9-7-22(2)8-10-23)18(25)24-12-15-5-3-4-6-16(15)13-24/h3-4,11,15-16H,5-10,12-13H2,1-2H3/t15-,16+
• InChIKey: RDNDITFQSXWILR-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-{[4-methyl-2-(4-methyl-1-piperazinyl)-5-pyrimidinyl]carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.35721382
• LogD (pH = 7.4): 1.1125771
• Log P: 1.3122804
• Molar Refractivity: 101.6109 cm^3
• Polarizability: 37.319378 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.88
• LOG S: -3.29
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2