4-[methyl({3-[(4-methylphenyl)sulfanyl]propyl})amino]pyrimidine-5-carboxylic acid

• ChemBase编号: 753504
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(c(ncnc1)N(CCCSc1ccc(cc1)C)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)SCCCN(c1ncncc1C(=O)O)C
• InChI: InChI=1S/C16H19N3O2S/c1-12-4-6-13(7-5-12)22-9-3-8-19(2)15-14(16(20)21)10-17-11-18-15/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,21)
• InChIKey: COLCDRKJWDFIBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[methyl({3-[(4-methylphenyl)sulfanyl]propyl})amino]pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-[methyl({3-[(4-methylphenyl)sulfanyl]propyl})amino]pyrimidine-5-carboxylic acid
• 别名: 4-(methyl{3-[(4-methylphenyl)thio]propyl}amino)pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4816093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9061352
• LogD (pH = 7.4): 0.39867353
• Log P: 2.2042177
• 摩尔折射率: 91.5243 cm^3
• 极化性: 33.77694 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.19
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 7