3-(5-methyl-2,1,3-benzothiadiazol-4-yl)-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea

• ChemBase编号: 507838
• 分子式: C17H19N7OS
• 平均质量: 369.44406
• 单一同位素质量: 369.13717926
• SMILES: c12c(NC(=O)NC3CN(c4nccnc4)CCC3)c(ccc1nsn2)C
• Canonical SMILES: O=C(Nc1c(C)ccc2c1nsn2)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C17H19N7OS/c1-11-4-5-13-16(23-26-22-13)15(11)21-17(25)20-12-3-2-8-24(10-12)14-9-18-6-7-19-14/h4-7,9,12H,2-3,8,10H2,1H3,(H2,20,21,25)
• InChIKey: LSIGSBPJHDULSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-2,1,3-benzothiadiazol-4-yl)-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea
• IUPAC传统名: 3-(5-methyl-2,1,3-benzothiadiazol-4-yl)-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea
• 别名: N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-N'-(1-pyrazin-2-ylpiperidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.5211935
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2924685
• LogD (pH = 7.4): 2.2925465
• Log P: 2.2925792
• 摩尔折射率: 101.7465 cm^3
• 极化性: 38.17217 Å^3
• 极化表面积: 95.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.52
• 极化表面积: 95.93 Å^2
• 可自由旋转的化学键: 3