5-{[3-(pyridine-2-carbonyl)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine

• ChemBase编号: 833597
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: c1(c2sccc2)ncc(CN2CC(C(=O)c3ncccc3)CCC2)cn1
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C20H20N4OS/c25-19(17-6-1-2-8-21-17)16-5-3-9-24(14-16)13-15-11-22-20(23-12-15)18-7-4-10-26-18/h1-2,4,6-8,10-12,16H,3,5,9,13-14H2
• InChIKey: NFTQPDAPVRRWEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(pyridine-2-carbonyl)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 5-{[3-(pyridine-2-carbonyl)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• 别名: pyridin-2-yl(1-{[2-(2-thienyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.38345
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0851381
• LogD (pH = 7.4): 2.66987
• Log P: 2.9584167
• 摩尔折射率: 113.0821 cm^3
• 极化性: 39.92543 Å^3
• 极化表面积: 58.98 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: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.1
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5