2-(pyridin-4-yl)-N-[1-(thiophen-2-yl)propan-2-yl]pyrimidine-5-carboxamide

• ChemBase编号: 857974
• 分子式: C17H16N4OS
• 平均质量: 324.40014
• 单一同位素质量: 324.10448215
• SMILES: C(=O)(c1cnc(nc1)c1ccncc1)NC(Cc1sccc1)C
• Canonical SMILES: CC(NC(=O)c1cnc(nc1)c1ccncc1)Cc1cccs1
• InChI: InChI=1S/C17H16N4OS/c1-12(9-15-3-2-8-23-15)21-17(22)14-10-19-16(20-11-14)13-4-6-18-7-5-13/h2-8,10-12H,9H2,1H3,(H,21,22)
• InChIKey: CEIZDKRYGVDVOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-N-[1-(thiophen-2-yl)propan-2-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(pyridin-4-yl)-N-[1-(thiophen-2-yl)propan-2-yl]pyrimidine-5-carboxamide
• 别名: N-[1-methyl-2-(2-thienyl)ethyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.250072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4973335
• LogD (pH = 7.4): 2.4992619
• Log P: 2.4992871
• 摩尔折射率: 100.7383 cm^3
• 极化性: 34.525322 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: 1.74
• LOG S: -3.05
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5