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

• ChemBase编号: 467702
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1cccs1
• InChI: InChI=1S/C19H22N6OS/c1-3-23-8-10-24(11-9-23)18(26)15-13-21-25(14(15)2)19-20-7-6-16(22-19)17-5-4-12-27-17/h4-7,12-13H,3,8-11H2,1-2H3
• InChIKey: OGONAGDYAPGIOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-ethylpiperazine-1-carbonyl)-5-methyl-1H-pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 2-[4-(4-ethylpiperazine-1-carbonyl)-5-methylpyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine
• 别名: 2-{4-[(4-ethyl-1-piperazinyl)carbonyl]-5-methyl-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): 0.82742906
• LogD (pH = 7.4): 2.1836762
• Log P: 2.326045
• 摩尔折射率: 107.5043 cm^3
• 极化性: 41.023228 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.24
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3