1-ethyl-4-(5-methyl-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}-1H-pyrazole-4-carbonyl)piperazine

• ChemBase ID: 746667
• Molecular Formular: C22H24N6OS
• Molecular Mass: 420.53056
• Monoisotopic Mass: 420.17323042
• SMILES: c1(c(n(c2nc3c4c(SCc3cn2)cccc4)nc1)C)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1SC2
• InChI: InChI=1S/C22H24N6OS/c1-3-26-8-10-27(11-9-26)21(29)18-13-24-28(15(18)2)22-23-12-16-14-30-19-7-5-4-6-17(19)20(16)25-22/h4-7,12-13H,3,8-11,14H2,1-2H3
• InChIKey: BQKZZUQIKSFVCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-(5-methyl-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}-1H-pyrazole-4-carbonyl)piperazine
• IUPAC Traditional name: 1-ethyl-4-(5-methyl-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}pyrazole-4-carbonyl)piperazine
• Synonyms: 2-{4-[(4-ethyl-1-piperazinyl)carbonyl]-5-methyl-1H-pyrazol-1-yl}-5H-thiochromeno[4,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3259474
• LogD (pH = 7.4): 2.6821947
• Log P: 2.8245635
• Molar Refractivity: 121.9771 cm^3
• Polarizability: 46.514473 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.89
• LOG S: -3.76
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2