N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 639637
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: c1(nc(ncc1CC)C)N1CCC(NCc2cc3c(nsn3)cc2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NCc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C19H24N6S/c1-3-15-12-20-13(2)22-19(15)25-8-6-16(7-9-25)21-11-14-4-5-17-18(10-14)24-26-23-17/h4-5,10,12,16,21H,3,6-9,11H2,1-2H3
• InChIKey: NLMRDTKVGZBDOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.15985791
• LogD (pH = 7.4): 1.6106898
• Log P: 3.7876756
• 摩尔折射率: 106.9824 cm^3
• 极化性: 40.946247 Å^3
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.3
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5