4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[1-(thiophen-2-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 592865
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: c1(c(n(nc1)CCC)C)c1nc(NC(c2sccc2)C)ncc1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NC(c1cccs1)C
• InChI: InChI=1S/C17H21N5S/c1-4-9-22-13(3)14(11-19-22)15-7-8-18-17(21-15)20-12(2)16-6-5-10-23-16/h5-8,10-12H,4,9H2,1-3H3,(H,18,20,21)
• InChIKey: SOYDKDOMLHCWAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[1-(thiophen-2-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-(5-methyl-1-propylpyrazol-4-yl)-N-[1-(thiophen-2-yl)ethyl]pyrimidin-2-amine
• 别名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[1-(2-thienyl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• 极化性: 36.575443 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.817503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7926743
• LogD (pH = 7.4): 3.7950263
• Log P: 3.7950566
• 摩尔折射率: 106.8733 cm^3

Provided by Chembridge

• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.64