2-methyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 351559
• 分子式: C17H23N7S
• 平均质量: 357.47642
• 单一同位素质量: 357.17356477
• SMILES: c12n(nc(s1)C)cc(n2)CCNc1nc(nc(c1)C1CCNCC1)C
• Canonical SMILES: Cc1nc(NCCc2cn3c(n2)sc(n3)C)cc(n1)C1CCNCC1
• InChI: InChI=1S/C17H23N7S/c1-11-20-15(13-3-6-18-7-4-13)9-16(21-11)19-8-5-14-10-24-17(22-14)25-12(2)23-24/h9-10,13,18H,3-8H2,1-2H3,(H,19,20,21)
• InChIKey: AFNYXELUVWFOKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: 2-methyl-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4507518
• LogD (pH = 7.4): -0.4695569
• Log P: 2.0293837
• 摩尔折射率: 121.6587 cm^3
• 极化性: 37.120064 Å^3
• 极化表面积: 80.03 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: 2
• Log P: 2.38
• LOG S: -2.83
• 极化表面积: 80.03 Å^2
• 可自由旋转的化学键: 5