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

• ChemBase编号: 857379
• 分子式: C15H16N6S
• 平均质量: 312.39274
• 单一同位素质量: 312.11571554
• SMILES: s1c(nnc1CCNc1nc(nc(c1)C)c1ccccc1)N
• Canonical SMILES: Cc1cc(NCCc2nnc(s2)N)nc(n1)c1ccccc1
• InChI: InChI=1S/C15H16N6S/c1-10-9-12(17-8-7-13-20-21-15(16)22-13)19-14(18-10)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,16,21)(H,17,18,19)
• InChIKey: MCAVCDYTMVRPKW-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]-6-methyl-2-phenylpyrimidin-4-amine
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-methyl-2-phenylpyrimidin-4-amine
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-methyl-2-phenylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.973695
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4499886
• LogD (pH = 7.4): 2.2678356
• Log P: 2.3008883
• 摩尔折射率: 101.3761 cm^3
• 极化性: 32.955566 Å^3
• 极化表面积: 89.61 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: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.57
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5