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

• ChemBase编号: 558232
• 分子式: C12H14F3N5S
• 平均质量: 317.3332696
• 单一同位素质量: 317.09220113
• SMILES: c1(c(nns1)C)CN(c1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: CN(c1nccc(n1)CCC(F)(F)F)Cc1snnc1C
• InChI: InChI=1S/C12H14F3N5S/c1-8-10(21-19-18-8)7-20(2)11-16-6-4-9(17-11)3-5-12(13,14)15/h4,6H,3,5,7H2,1-2H3
• InChIKey: UPTTZDBOVCHJKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8704908
• LogD (pH = 7.4): 2.8800979
• Log P: 2.8802218
• 摩尔折射率: 74.9858 cm^3
• 极化性: 26.583128 Å^3
• 极化表面积: 54.8 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: 0
• Log P: 2.91
• LOG S: -4.0
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5