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

• ChemBase编号: 438504
• 分子式: C11H12F3N5S
• 平均质量: 303.3066896
• 单一同位素质量: 303.07655107
• SMILES: n1c(scc1CNc1nc(ccn1)CCC(F)(F)F)N
• Canonical SMILES: Nc1scc(n1)CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C11H12F3N5S/c12-11(13,14)3-1-7-2-4-16-10(19-7)17-5-8-6-20-9(15)18-8/h2,4,6H,1,3,5H2,(H2,15,18)(H,16,17,19)
• InChIKey: ZUCJWJZIRMZFKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.049464
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9432096
• LogD (pH = 7.4): 1.9874146
• Log P: 1.9879977
• 摩尔折射率: 70.9373 cm^3
• 极化性: 24.979897 Å^3
• 极化表面积: 76.72 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: 3
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.43
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5