N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 378664
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C18H22N6S/c1-12-20-16(14-5-7-19-8-6-14)10-18(21-12)24(2)11-13-3-4-15-17(9-13)23-25-22-15/h3-4,9-10,14,19H,5-8,11H2,1-2H3
• InChIKey: JHRCKRWSXMEVND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.018929206
• LogD (pH = 7.4): 0.9608063
• Log P: 3.4583795
• 摩尔折射率: 102.2069 cm^3
• 极化性: 39.101498 Å^3
• 极化表面积: 66.83 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: 1
• Log P: 2.9
• LOG S: -3.25
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4