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

• ChemBase编号: 664620
• 分子式: C12H14F3N5S
• 平均质量: 317.3332696
• 单一同位素质量: 317.09220113
• SMILES: n1nc(sc1CNc1nc(ccn1)CCC(F)(F)F)CC
• Canonical SMILES: CCc1nnc(s1)CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C12H14F3N5S/c1-2-9-19-20-10(21-9)7-17-11-16-6-4-8(18-11)3-5-12(13,14)15/h4,6H,2-3,5,7H2,1H3,(H,16,17,18)
• InChIKey: LZWYQDPOADWUFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.688683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0507581
• LogD (pH = 7.4): 2.0640495
• Log P: 2.064222
• 摩尔折射率: 75.8032 cm^3
• 极化性: 26.573614 Å^3
• 极化表面积: 63.59 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: 1
• Log P: 1.73
• LOG S: -2.99
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 6