N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide

• ChemBase编号: 347521
• 分子式: C21H21N5O2S
• 平均质量: 407.48874
• 单一同位素质量: 407.14159594
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)CSc2ncccn2)nc(cc(n1)C)C
• Canonical SMILES: O=C(CSc1ncccn1)NCC1Cc2c(O1)c(ccc2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C21H21N5O2S/c1-13-9-14(2)26-20(25-13)17-6-3-5-15-10-16(28-19(15)17)11-24-18(27)12-29-21-22-7-4-8-23-21/h3-9,16H,10-12H2,1-2H3,(H,24,27)
• InChIKey: CGDOXHAZYKBNGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide
• 别名: N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-pyrimidinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.739366
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4246063
• LogD (pH = 7.4): 2.425431
• Log P: 2.4254415
• 摩尔折射率: 123.1687 cm^3
• 极化性: 43.59098 Å^3
• 极化表面积: 89.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.23
• 极化表面积: 89.89 Å^2
• 可自由旋转的化学键: 6