N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 659774
• 分子式: C12H16FN7OS
• 平均质量: 325.3651432
• 单一同位素质量: 325.11210739
• SMILES: n1c(c(cnc1NCCc1sc(nn1)N)F)N1CCOCC1
• Canonical SMILES: Nc1nnc(s1)CCNc1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C12H16FN7OS/c13-8-7-16-12(15-2-1-9-18-19-11(14)22-9)17-10(8)20-3-5-21-6-4-20/h7H,1-6H2,(H2,14,19)(H,15,16,17)
• InChIKey: QZUIKXMNHRPLIC-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]-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.940391
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.32945976
• LogD (pH = 7.4): 0.49049193
• Log P: 0.49302492
• 摩尔折射率: 85.039 cm^3
• 极化性: 29.299248 Å^3
• 极化表面积: 102.08 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: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.08
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 5