N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 518131
• 分子式: C15H17N7S
• 平均质量: 327.40738
• 单一同位素质量: 327.12661458
• SMILES: s1c(nnc1CCNc1nc(c2c(nc(cc2)C)C)ccn1)N
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCCc1nnc(s1)N
• InChI: InChI=1S/C15H17N7S/c1-9-3-4-11(10(2)19-9)12-5-7-17-15(20-12)18-8-6-13-21-22-14(16)23-13/h3-5,7H,6,8H2,1-2H3,(H2,16,22)(H,17,18,20)
• InChIKey: FYEMDAMREBFFFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-amine
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.853653
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.45369396
• LogD (pH = 7.4): 0.9330375
• Log P: 0.94446564
• 摩尔折射率: 92.7963 cm^3
• 极化性: 34.50465 Å^3
• 极化表面积: 102.5 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: 1.53
• LOG S: -2.89
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 5