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

• ChemBase编号: 452695
• 分子式: C16H15N7S
• 平均质量: 337.4022
• 单一同位素质量: 337.11096452
• SMILES: c12n(nc(s1)C)cc(n2)CNc1nc(nc(c1)C)c1cnccc1
• Canonical SMILES: Cc1cc(NCc2cn3c(n2)sc(n3)C)nc(n1)c1cccnc1
• InChI: InChI=1S/C16H15N7S/c1-10-6-14(21-15(19-10)12-4-3-5-17-7-12)18-8-13-9-23-16(20-13)24-11(2)22-23/h3-7,9H,8H2,1-2H3,(H,18,19,21)
• InChIKey: PHBQLDLWMMVYSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.811825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9211681
• LogD (pH = 7.4): 2.4198802
• Log P: 2.4319463
• 摩尔折射率: 125.1575 cm^3
• 极化性: 34.792736 Å^3
• 极化表面积: 80.89 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: 2.27
• LOG S: -3.6
• 极化表面积: 80.89 Å^2
• 可自由旋转的化学键: 4