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

• ChemBase编号: 779575
• 分子式: C17H16N6S
• 平均质量: 336.41414
• 单一同位素质量: 336.11571554
• SMILES: n1(c(CN(Cc2cc3c(nsn3)cc2)C)ccc1)c1ncccn1
• Canonical SMILES: CN(Cc1cccn1c1ncccn1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H16N6S/c1-22(11-13-5-6-15-16(10-13)21-24-20-15)12-14-4-2-9-23(14)17-18-7-3-8-19-17/h2-10H,11-12H2,1H3
• InChIKey: SHMBGTRNGCUKAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.85146224
• LogD (pH = 7.4): 2.6238928
• Log P: 3.4195402
• 摩尔折射率: 105.9359 cm^3
• 极化性: 36.95941 Å^3
• 极化表面积: 59.73 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: 2.37
• LOG S: -2.67
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5