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

• ChemBase编号: 784019
• 分子式: C16H17N7OS
• 平均质量: 355.41748
• 单一同位素质量: 355.1215292
• SMILES: c1(nc(cs1)CCNC(=O)c1cnc(nc1)NCC)c1ncccn1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C16H17N7OS/c1-2-17-16-21-8-11(9-22-16)14(24)20-7-4-12-10-25-15(23-12)13-18-5-3-6-19-13/h3,5-6,8-10H,2,4,7H2,1H3,(H,20,24)(H,17,21,22)
• InChIKey: UIJPCWDTPUXUPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.714618
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0253564
• LogD (pH = 7.4): 1.0254444
• Log P: 1.0254457
• 摩尔折射率: 117.6248 cm^3
• 极化性: 35.161118 Å^3
• 极化表面积: 105.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.31
• 极化表面积: 105.58 Å^2
• 可自由旋转的化学键: 7