N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-(3-methylpyridin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 855285
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c12c(NC(=O)N3CCN(c4ncccc4C)CC3)c(ccc1nsn2)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)Nc1c(C)ccc2c1nsn2
• InChI: InChI=1S/C18H20N6OS/c1-12-5-6-14-16(22-26-21-14)15(12)20-18(25)24-10-8-23(9-11-24)17-13(2)4-3-7-19-17/h3-7H,8-11H2,1-2H3,(H,20,25)
• InChIKey: AZUUODKHOHDEFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-(3-methylpyridin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-(3-methylpyridin-2-yl)piperazine-1-carboxamide
• 别名: N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-(3-methylpyridin-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.426143
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4511163
• LogD (pH = 7.4): 3.4951565
• Log P: 3.6102595
• 摩尔折射率: 104.6611 cm^3
• 极化性: 38.97397 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.48
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2