2-(ethylamino)-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide

• ChemBase编号: 481851
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: N1(C(=O)c2sccc2)CC(NC(=O)c2cnc(nc2)NCC)CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C17H21N5O2S/c1-2-18-17-19-9-12(10-20-17)15(23)21-13-5-3-7-22(11-13)16(24)14-6-4-8-25-14/h4,6,8-10,13H,2-3,5,7,11H2,1H3,(H,21,23)(H,18,19,20)
• InChIKey: FMBZAYGYZPFUHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[1-(2-thienylcarbonyl)-3-piperidinyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.804835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1104935
• LogD (pH = 7.4): 1.1105819
• Log P: 1.1105832
• 摩尔折射率: 98.6477 cm^3
• 极化性: 35.84695 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.22
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5