N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 540516
• 分子式: C13H13F3N6S
• 平均质量: 342.3427296
• 单一同位素质量: 342.08745011
• SMILES: c12n(nc(s1)C)cc(n2)CNc1nc(ccn1)CCC(F)(F)F
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C13H13F3N6S/c1-8-21-22-7-10(20-12(22)23-8)6-18-11-17-5-3-9(19-11)2-4-13(14,15)16/h3,5,7H,2,4,6H2,1H3,(H,17,18,19)
• InChIKey: NLQZCDTWGGLXCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.031352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.390971
• LogD (pH = 7.4): 2.4061997
• Log P: 2.4063969
• 摩尔折射率: 101.547 cm^3
• 极化性: 28.60402 Å^3
• 极化表面积: 68.0 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: 1.43
• LOG S: -2.92
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 5