2-{4-[4-(methylamino)pyrimidin-2-yl]-1H-pyrazol-1-yl}-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 826453
• 分子式: C18H18N8OS
• 平均质量: 394.45352
• 单一同位素质量: 394.13242824
• SMILES: c1(c2nc(ccn2)NC)cn(nc1)CC(=O)Nc1n(ncc1)Cc1sccc1
• Canonical SMILES: CNc1ccnc(n1)c1cnn(c1)CC(=O)Nc1ccnn1Cc1cccs1
• InChI: InChI=1S/C18H18N8OS/c1-19-15-4-6-20-18(23-15)13-9-22-25(10-13)12-17(27)24-16-5-7-21-26(16)11-14-3-2-8-28-14/h2-10H,11-12H2,1H3,(H,24,27)(H,19,20,23)
• InChIKey: IOBROLKBUVYBQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(methylamino)pyrimidin-2-yl]-1H-pyrazol-1-yl}-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-{4-[4-(methylamino)pyrimidin-2-yl]pyrazol-1-yl}-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide
• 别名: 2-{4-[4-(methylamino)pyrimidin-2-yl]-1H-pyrazol-1-yl}-N-[1-(2-thienylmethyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.017715
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8043407
• LogD (pH = 7.4): 1.8915159
• Log P: 1.8927546
• 摩尔折射率: 141.5652 cm^3
• 极化性: 39.93839 Å^3
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.62
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 7