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

• ChemBase编号: 744682
• 分子式: C21H26N6O2S
• 平均质量: 426.53514
• 单一同位素质量: 426.1837951
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)COC)C(=O)N1CCN(CC1)CC
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)N1CCN(CC1)CC
• InChI: InChI=1S/C21H26N6O2S/c1-4-25-7-9-26(10-8-25)20(28)16-13-23-27(17(16)14-29-3)21-22-12-15(2)19(24-21)18-6-5-11-30-18/h5-6,11-13H,4,7-10,14H2,1-3H3
• InChIKey: WODQCQBWEOSQHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-ethylpiperazine-1-carbonyl)-5-(methoxymethyl)-1H-pyrazol-1-yl]-5-methyl-4-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 2-[4-(4-ethylpiperazine-1-carbonyl)-5-(methoxymethyl)pyrazol-1-yl]-5-methyl-4-(thiophen-2-yl)pyrimidine
• 别名: 2-[4-[(4-ethyl-1-piperazinyl)carbonyl]-5-(methoxymethyl)-1H-pyrazol-1-yl]-5-methyl-4-(2-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.99372774
• LogD (pH = 7.4): 2.3090575
• Log P: 2.435683
• 摩尔折射率: 118.8404 cm^3
• 极化性: 45.399406 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.04
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4