5-fluoro-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-4-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 491852
• 分子式: C13H17FN6S2
• 平均质量: 340.4426832
• 单一同位素质量: 340.09401479
• SMILES: n1c(c(cnc1NCCSc1sc(nn1)C)F)N1CCCC1
• Canonical SMILES: Cc1nnc(s1)SCCNc1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C13H17FN6S2/c1-9-18-19-13(22-9)21-7-4-15-12-16-8-10(14)11(17-12)20-5-2-3-6-20/h8H,2-7H2,1H3,(H,15,16,17)
• InChIKey: MDWVQOBWGVSQPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-4-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 5-fluoro-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-4-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: 5-fluoro-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-4-pyrrolidin-1-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.914748
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0300372
• LogD (pH = 7.4): 2.2021646
• Log P: 2.2049139
• 摩尔折射率: 91.6579 cm^3
• 极化性: 32.279476 Å^3
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.83
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 6