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

• ChemBase编号: 720021
• 分子式: C18H16N6S
• 平均质量: 348.42484
• 单一同位素质量: 348.11571554
• SMILES: c12c(nsn1)ccc(c2)CN(Cc1cnc(nc1)c1ncccc1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)nsn2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H16N6S/c1-24(11-13-5-6-15-17(8-13)23-25-22-15)12-14-9-20-18(21-10-14)16-4-2-3-7-19-16/h2-10H,11-12H2,1H3
• InChIKey: CRMVZBDBEPUNIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4248809
• LogD (pH = 7.4): 3.0306013
• Log P: 3.3413093
• 摩尔折射率: 109.2422 cm^3
• 极化性: 39.040565 Å^3
• 极化表面积: 67.69 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: 6
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.98
• 极化表面积: 67.69 Å^2
• 可自由旋转的化学键: 5