4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(thiophen-2-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 351411
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: c1(c(nn(c1C)CC)C)c1nc(ncc1)NCCc1sccc1
• Canonical SMILES: CCn1nc(c(c1C)c1ccnc(n1)NCCc1cccs1)C
• InChI: InChI=1S/C17H21N5S/c1-4-22-13(3)16(12(2)21-22)15-8-10-19-17(20-15)18-9-7-14-6-5-11-23-14/h5-6,8,10-11H,4,7,9H2,1-3H3,(H,18,19,20)
• InChIKey: NTOPYGQRCNQZAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(thiophen-2-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-[2-(thiophen-2-yl)ethyl]pyrimidin-2-amine
• 别名: 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-thienyl)ethyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.495243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.272536
• LogD (pH = 7.4): 3.2759469
• Log P: 3.2759905
• 摩尔折射率: 107.3874 cm^3
• 极化性: 36.414986 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.65
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6