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

• ChemBase编号: 347281
• 分子式: C11H13F3N6S
• 平均质量: 318.3213296
• 单一同位素质量: 318.08745011
• SMILES: s1c(nnc1CCNc1nc(ccn1)CCC(F)(F)F)N
• Canonical SMILES: Nc1nnc(s1)CCNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C11H13F3N6S/c12-11(13,14)4-1-7-2-5-16-10(18-7)17-6-3-8-19-20-9(15)21-8/h2,5H,1,3-4,6H2,(H2,15,20)(H,16,17,18)
• InChIKey: DNARKJIPWBBHPQ-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]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.90017
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3171961
• LogD (pH = 7.4): 1.332756
• Log P: 1.3329582
• 摩尔折射率: 75.6087 cm^3
• 极化性: 25.948528 Å^3
• 极化表面积: 89.61 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: 2
• Log P: 1.18
• LOG S: -2.53
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 6