2-[4-(4-ethylpiperazine-1-carbonyl)-5-(propan-2-yl)-1H-pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine

• ChemBase编号: 458558
• 分子式: C21H26N6OS
• 平均质量: 410.53574
• 单一同位素质量: 410.18888048
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C(C)C)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cnn(c1C(C)C)c1nccc(n1)c1cccs1
• InChI: InChI=1S/C21H26N6OS/c1-4-25-9-11-26(12-10-25)20(28)16-14-23-27(19(16)15(2)3)21-22-8-7-17(24-21)18-6-5-13-29-18/h5-8,13-15H,4,9-12H2,1-3H3
• InChIKey: GSMJXYWLSYJVPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-ethylpiperazine-1-carbonyl)-5-(propan-2-yl)-1H-pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 2-[4-(4-ethylpiperazine-1-carbonyl)-5-isopropylpyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine
• 别名: 2-{4-[(4-ethyl-1-piperazinyl)carbonyl]-5-isopropyl-1H-pyrazol-1-yl}-4-(2-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7236418
• LogD (pH = 7.4): 3.0736933
• Log P: 3.2135403
• 摩尔折射率: 116.4999 cm^3
• 极化性: 44.70312 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 3.81
• LOG S: -3.5
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3