N,5-dimethyl-N-(quinolin-5-ylmethyl)-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 557349
• Molecular Formular: C27H22N6OS
• Molecular Mass: 478.56818
• Monoisotopic Mass: 478.15758035
• SMILES: c1(c(n(c2nc3c4c(SCc3cn2)cccc4)nc1)C)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1SC2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C27H22N6OS/c1-17-22(26(34)32(2)15-18-7-5-10-23-20(18)9-6-12-28-23)14-30-33(17)27-29-13-19-16-35-24-11-4-3-8-21(24)25(19)31-27/h3-14H,15-16H2,1-2H3
• InChIKey: LXNHWZCXOGJMMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5-dimethyl-N-(quinolin-5-ylmethyl)-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N,5-dimethyl-N-(quinolin-5-ylmethyl)-1-{5H-thiochromeno[4,3-d]pyrimidin-2-yl}pyrazole-4-carboxamide
• Synonyms: N,5-dimethyl-N-(5-quinolinylmethyl)-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.484671
• LogD (pH = 7.4): 4.5025306
• Log P: 4.5027637
• Molar Refractivity: 139.7123 cm^3
• Polarizability: 54.591755 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.7
• LOG S: -5.87
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4