N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 851981
• 分子式: C20H19N5O2S
• 平均质量: 393.46216
• 单一同位素质量: 393.12594587
• SMILES: n1c([nH]c2c1cccc2C)CN(C(=O)c1oc(cc1)CSc1ncccn1)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)CSc1ncccn1)Cc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C20H19N5O2S/c1-13-5-3-6-15-18(13)24-17(23-15)11-25(2)19(26)16-8-7-14(27-16)12-28-20-21-9-4-10-22-20/h3-10H,11-12H2,1-2H3,(H,23,24)
• InChIKey: ITAFZLJKCGLRST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 11.853673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3501287
• LogD (pH = 7.4): 2.690116
• Log P: 2.6970856
• 摩尔折射率: 109.2745 cm^3
• 极化性: 42.107616 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.96
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6