5-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}-2,1,3-benzothiadiazole

• ChemBase编号: 639446
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: c12c(nsn1)ccc(c2)CN1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H21N5S/c1-14-11-16(5-6-19-14)23-8-2-7-22(9-10-23)13-15-3-4-17-18(12-15)21-24-20-17/h3-6,11-12H,2,7-10,13H2,1H3
• InChIKey: VHAQATGZLRVDSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}-2,1,3-benzothiadiazole
• IUPAC传统名: 5-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}-2,1,3-benzothiadiazole
• 别名: 5-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl}-2,1,3-benzothiadiazole

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.0587993
• LogD (pH = 7.4): 0.88758624
• Log P: 2.7701688
• 摩尔折射率: 98.9317 cm^3
• 极化性: 38.236877 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 2.81
• LOG S: -3.07
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4