4-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperazine-1-carbaldehyde

• ChemBase编号: 638591
• 分子式: C20H22N6O2S
• 平均质量: 410.49268
• 单一同位素质量: 410.15249497
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C)C(=O)N1CCN(C=O)CC1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C20H22N6O2S/c1-13-10-16(15(3)29-13)18-4-5-21-20(23-18)26-14(2)17(11-22-26)19(28)25-8-6-24(12-27)7-9-25/h4-5,10-12H,6-9H2,1-3H3
• InChIKey: KMQAGPSDZYUMRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperazine-1-carbaldehyde
• IUPAC传统名: 4-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}piperazine-1-carbaldehyde
• 别名: 4-({1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)-1-piperazinecarbaldehyde

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.442439
• LogD (pH = 7.4): 2.4424481
• Log P: 2.4424481
• 摩尔折射率: 112.8649 cm^3
• 极化性: 42.40265 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.26
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3