(2S)-N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-acetamido-4-(methylsulfanyl)butanamide

• ChemBase ID: 435806
• Molecular Formular: C21H25ClN4O3S2
• Molecular Mass: 481.0312
• Monoisotopic Mass: 480.10566036
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NCC1Oc2c(C1)cc(cc2Cl)c1ccnc(n1)SC)NC(=O)C
• InChI: InChI=1S/C21H25ClN4O3S2/c1-12(27)25-18(5-7-30-2)20(28)24-11-15-9-14-8-13(10-16(22)19(14)29-15)17-4-6-23-21(26-17)31-3/h4,6,8,10,15,18H,5,7,9,11H2,1-3H3,(H,24,28)(H,25,27)/t15?,18-/m0/s1
• InChIKey: DYSJYOILWMUCQU-PKHIMPSTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-acetamido-4-(methylsulfanyl)butanamide
• IUPAC Traditional name: (2S)-N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-acetamido-4-(methylsulfanyl)butanamide
• Synonyms: N~2~-acetyl-N~1~-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-L-methioninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.999821
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0722425
• LogD (pH = 7.4): 3.072601
• Log P: 3.0726154
• Molar Refractivity: 126.2189 cm^3
• Polarizability: 50.144104 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.81
• LOG S: -6.9
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 7