1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N,5-dimethyl-N-(2-methylpropyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 850530
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cnn(c1C)c1nccc(n1)c1cc(sc1C)C)C)C
• InChI: InChI=1S/C20H25N5OS/c1-12(2)11-24(6)19(26)17-10-22-25(14(17)4)20-21-8-7-18(23-20)16-9-13(3)27-15(16)5/h7-10,12H,11H2,1-6H3
• InChIKey: AMGAVRGHYOMUCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N,5-dimethyl-N-(2-methylpropyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-isobutyl-N,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.661427
• LogD (pH = 7.4): 4.661436
• Log P: 4.661436
• 摩尔折射率: 110.7783 cm^3
• 极化性: 41.893944 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -5.49
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4