2-(pyridin-3-yl)-N-[1-(thiophen-3-yl)propan-2-yl]pyrimidine-5-carboxamide

• ChemBase编号: 349825
• 分子式: C17H16N4OS
• 平均质量: 324.40014
• 单一同位素质量: 324.10448215
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)NC(Cc1cscc1)C
• Canonical SMILES: CC(NC(=O)c1cnc(nc1)c1cccnc1)Cc1cscc1
• InChI: InChI=1S/C17H16N4OS/c1-12(7-13-4-6-23-11-13)21-17(22)15-9-19-16(20-10-15)14-3-2-5-18-8-14/h2-6,8-12H,7H2,1H3,(H,21,22)
• InChIKey: DEQQTAVGYXENOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-N-[1-(thiophen-3-yl)propan-2-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(pyridin-3-yl)-N-[1-(thiophen-3-yl)propan-2-yl]pyrimidine-5-carboxamide
• 别名: N-[1-methyl-2-(3-thienyl)ethyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.206575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.31737
• LogD (pH = 7.4): 2.325584
• Log P: 2.3256905
• 摩尔折射率: 100.8438 cm^3
• 极化性: 34.525467 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 1.92
• LOG S: -3.21
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5