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

• ChemBase编号: 640509
• 分子式: C15H15N5S
• 平均质量: 297.3781
• 单一同位素质量: 297.10481651
• SMILES: n1nc(c(s1)CNc1nc(nc(c1)C)c1ccccc1)C
• Canonical SMILES: Cc1cc(NCc2snnc2C)nc(n1)c1ccccc1
• InChI: InChI=1S/C15H15N5S/c1-10-8-14(16-9-13-11(2)19-20-21-13)18-15(17-10)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,16,17,18)
• InChIKey: PPMWXAYUEYSZKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.262606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.387233
• LogD (pH = 7.4): 3.1721232
• Log P: 3.2021596
• 摩尔折射率: 96.5184 cm^3
• 极化性: 31.829893 Å^3
• 极化表面积: 63.59 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.65
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4