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

• ChemBase编号: 435806
• 分子式: C21H25ClN4O3S2
• 平均质量: 481.0312
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.999821
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0722425
• LogD (pH = 7.4): 3.072601
• Log P: 3.0726154
• 摩尔折射率: 126.2189 cm^3
• 极化性: 50.144104 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.81
• LOG S: -6.9
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 7