N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-(pyrimidin-2-yl)piperidin-4-amine

• ChemBase编号: 586359
• 分子式: C17H20N6S
• 平均质量: 340.4459
• 单一同位素质量: 340.14701567
• SMILES: c12c(nsn1)ccc(c2)CN(C1CCN(c2ncccn2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1ncccn1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H20N6S/c1-22(12-13-3-4-15-16(11-13)21-24-20-15)14-5-9-23(10-6-14)17-18-7-2-8-19-17/h2-4,7-8,11,14H,5-6,9-10,12H2,1H3
• InChIKey: SKRQQNDHYRYNLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-(pyrimidin-2-yl)piperidin-4-amine
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-(pyrimidin-2-yl)piperidin-4-amine
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-pyrimidin-2-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5997235
• LogD (pH = 7.4): 0.8239834
• Log P: 2.7314737
• 摩尔折射率: 97.643 cm^3
• 极化性: 37.420162 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.31
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4