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

• ChemBase编号: 718134
• 分子式: C21H26N6OS
• 平均质量: 410.53574
• 单一同位素质量: 410.18888048
• SMILES: n1(c(c(cn1)C(=O)NCCN(CC)CC)C1CC1)c1nc(c2sccc2)ccn1
• Canonical SMILES: CCN(CCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cccs1)CC
• InChI: InChI=1S/C21H26N6OS/c1-3-26(4-2)12-11-22-20(28)16-14-24-27(19(16)15-7-8-15)21-23-10-9-17(25-21)18-6-5-13-29-18/h5-6,9-10,13-15H,3-4,7-8,11-12H2,1-2H3,(H,22,28)
• InChIKey: IQNZPBZEWQPKHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.474283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16696854
• LogD (pH = 7.4): 1.406379
• Log P: 3.0544713
• 摩尔折射率: 116.5186 cm^3
• 极化性: 44.703064 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: 3.33
• LOG S: -5.26
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6