2-(pyridin-3-yl)-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 827834
• 分子式: C20H16N6OS
• 平均质量: 388.44564
• 单一同位素质量: 388.11063016
• SMILES: n1c(scc1CCNC(=O)c1cnc(nc1)c1cnccc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C20H16N6OS/c27-19(16-11-24-18(25-12-16)15-2-1-6-22-10-15)23-9-5-17-13-28-20(26-17)14-3-7-21-8-4-14/h1-4,6-8,10-13H,5,9H2,(H,23,27)
• InChIKey: SUCSUDDXUBCFRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(pyridin-3-yl)-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}pyrimidine-5-carboxamide
• 别名: 2-(3-pyridinyl)-N-{2-[2-(4-pyridinyl)-1,3-thiazol-4-yl]ethyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.094557
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6433928
• LogD (pH = 7.4): 1.654889
• Log P: 1.6550378
• 摩尔折射率: 126.8945 cm^3
• 极化性: 41.18969 Å^3
• 极化表面积: 93.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.45
• 极化表面积: 93.55 Å^2
• 可自由旋转的化学键: 6