5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(2-methoxyethyl)-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 739239
• 分子式: C21H25N5O2S
• 平均质量: 411.5205
• 单一同位素质量: 411.17289607
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C)C
• InChI: InChI=1S/C21H25N5O2S/c1-13-11-16(14(2)29-13)18-7-8-22-21(24-18)26-19(15-5-6-15)17(12-23-26)20(27)25(3)9-10-28-4/h7-8,11-12,15H,5-6,9-10H2,1-4H3
• InChIKey: UCMIKZKCNAFCLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.87
• LOG S: -4.97
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6

JChem

• LogD (pH = 5.5): 3.79392
• LogD (pH = 7.4): 3.7939267
• Log P: 3.7939267
• 摩尔折射率: 115.271 cm^3
• 极化性: 43.70801 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0