N-[2-methoxy-2-(thiophen-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 691156
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c1(ncc(C(=O)NCC(c2sccc2)OC)cn1)c1cnccc1
• Canonical SMILES: COC(c1cccs1)CNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C17H16N4O2S/c1-23-14(15-5-3-7-24-15)11-21-17(22)13-9-19-16(20-10-13)12-4-2-6-18-8-12/h2-10,14H,11H2,1H3,(H,21,22)
• InChIKey: LEDYBNALZLNDLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-methoxy-2-(2-thienyl)ethyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.05884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7478168
• LogD (pH = 7.4): 1.7560308
• Log P: 1.7561376
• 摩尔折射率: 102.1678 cm^3
• 极化性: 35.23275 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.95
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6