N-[2-(diethylamino)ethyl]-5-(propan-2-yl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 559062
• 分子式: C21H28N6OS
• 平均质量: 412.55162
• 单一同位素质量: 412.20453055
• SMILES: n1(c(c(cn1)C(=O)NCCN(CC)CC)C(C)C)c1nc(c2sccc2)ccn1
• Canonical SMILES: CCN(CCNC(=O)c1cnn(c1C(C)C)c1nccc(n1)c1cccs1)CC
• InChI: InChI=1S/C21H28N6OS/c1-5-26(6-2)12-11-22-20(28)16-14-24-27(19(16)15(3)4)21-23-10-9-17(25-21)18-8-7-13-29-18/h7-10,13-15H,5-6,11-12H2,1-4H3,(H,22,28)
• InChIKey: WQGKPWIWYBRFAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-5-(propan-2-yl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-5-isopropyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-5-isopropyl-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.49205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29675686
• LogD (pH = 7.4): 1.8701049
• Log P: 3.518197
• 摩尔折射率: 118.3208 cm^3
• 极化性: 45.431213 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.07
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5