5-fluoro-N4,N4-dimethyl-N2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 693747
• 分子式: C11H15FN6S
• 平均质量: 282.3404032
• 单一同位素质量: 282.10629373
• SMILES: n1c(c(cnc1NCCc1nnc(s1)C)F)N(C)C
• Canonical SMILES: Cc1nnc(s1)CCNc1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C11H15FN6S/c1-7-16-17-9(19-7)4-5-13-11-14-6-8(12)10(15-11)18(2)3/h6H,4-5H2,1-3H3,(H,13,14,15)
• InChIKey: BKPJQMWZVRDUTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4,N4-dimethyl-N2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N4,N4-dimethyl-N2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.088655
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7853359
• LogD (pH = 7.4): 0.9761391
• Log P: 0.97926605
• 摩尔折射率: 76.2315 cm^3
• 极化性: 26.186085 Å^3
• 极化表面积: 66.83 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: 1
• Log P: 0.81
• LOG S: -1.9
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5