N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,5-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 530189
• Molecular Formular: C20H20ClN5O2S
• Molecular Mass: 429.9231
• Monoisotopic Mass: 429.10262359
• SMILES: c1(nn(c(c1)C)C)C(=O)NCC1Oc2c(cc(c3nc(ncc3)SC)cc2Cl)C1
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C20H20ClN5O2S/c1-11-6-17(25-26(11)2)19(27)23-10-14-8-13-7-12(9-15(21)18(13)28-14)16-4-5-22-20(24-16)29-3/h4-7,9,14H,8,10H2,1-3H3,(H,23,27)
• InChIKey: BEPUFHPHGFQGOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,5-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,5-dimethylpyrazole-3-carboxamide
• Synonyms: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,5-dimethyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.228402
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8247752
• LogD (pH = 7.4): 3.8251474
• Log P: 3.8251522
• Molar Refractivity: 126.1844 cm^3
• Polarizability: 44.542755 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.6
• LOG S: -7.76
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 4