4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[1-(thiophen-3-yl)propan-2-yl]pyrimidin-2-amine

• ChemBase编号: 337172
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NC(Cc1cscc1)C
• Canonical SMILES: CC(Nc1nccc(n1)c1cn(nc1C)C)Cc1cscc1
• InChI: InChI=1S/C16H19N5S/c1-11(8-13-5-7-22-10-13)18-16-17-6-4-15(19-16)14-9-21(3)20-12(14)2/h4-7,9-11H,8H2,1-3H3,(H,17,18,19)
• InChIKey: VXKFEHWHFJZLFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[1-(thiophen-3-yl)propan-2-yl]pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-[1-(thiophen-3-yl)propan-2-yl]pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[1-methyl-2-(3-thienyl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.062335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0014234
• LogD (pH = 7.4): 3.0037274
• Log P: 3.0037568
• 摩尔折射率: 102.0134 cm^3
• 极化性: 34.64925 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.19
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5