N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 755093
• 分子式: C25H26ClN5O2S
• 平均质量: 496.02424
• 单一同位素质量: 495.14957378
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C25H26ClN5O2S/c1-34-25-28-8-6-21(30-25)17-11-18-12-19(33-23(18)20(26)13-17)15-29-24(32)22(31-9-2-3-10-31)16-5-4-7-27-14-16/h4-8,11,13-14,19,22H,2-3,9-10,12,15H2,1H3,(H,29,32)
• InChIKey: HIFQDWKLOLHJDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.0683
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3786285
• LogD (pH = 7.4): 3.8010578
• Log P: 3.973759
• 摩尔折射率: 135.0038 cm^3
• 极化性: 53.50463 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.76
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6