1-(4-{5-cyclopropyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 614890
• 分子式: C22H24N6O2S
• 平均质量: 436.52996
• 单一同位素质量: 436.16814504
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C1CC1)C(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C
• InChI: InChI=1S/C22H24N6O2S/c1-14-12-23-22(25-19(14)18-4-3-11-31-18)28-20(16-5-6-16)17(13-24-28)21(30)27-9-7-26(8-10-27)15(2)29/h3-4,11-13,16H,5-10H2,1-2H3
• InChIKey: UXIADNREDYJVDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-cyclopropyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{5-cyclopropyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperazin-1-yl)ethanone
• 别名: 2-{4-[(4-acetyl-1-piperazinyl)carbonyl]-5-cyclopropyl-1H-pyrazol-1-yl}-5-methyl-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): 2.1333153
• LogD (pH = 7.4): 2.133322
• Log P: 2.133322
• 摩尔折射率: 119.2615 cm^3
• 极化性: 45.4414 Å^3
• 极化表面积: 84.22 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: 2.0
• LOG S: -4.08
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4