(2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 715895
• 分子式: C14H15N5S2
• 平均质量: 317.4324
• 单一同位素质量: 317.07688751
• SMILES: c12c(nsn1)ccc(c2)CN(Cc1cnc(nc1)SC)C
• Canonical SMILES: CSc1ncc(cn1)CN(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C14H15N5S2/c1-19(9-11-6-15-14(20-2)16-7-11)8-10-3-4-12-13(5-10)18-21-17-12/h3-7H,8-9H2,1-2H3
• InChIKey: LUVGSYIMMVQNJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl)methyl{[2-(methylthio)pyrimidin-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2421741
• LogD (pH = 7.4): 2.849833
• Log P: 3.1662376
• 摩尔折射率: 89.0649 cm^3
• 极化性: 34.556847 Å^3
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.56
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5