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

• ChemBase编号: 818173
• 分子式: C15H15N7OS
• 平均质量: 341.3909
• 单一同位素质量: 341.10587914
• SMILES: n1c(scc1CNC(=O)c1cnc(nc1)NCC)c1ncccn1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C15H15N7OS/c1-2-16-15-20-6-10(7-21-15)13(23)19-8-11-9-24-14(22-11)12-17-4-3-5-18-12/h3-7,9H,2,8H2,1H3,(H,19,23)(H,16,20,21)
• InChIKey: IDUWZLYWMMSWPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.483204
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.8345765
• LogD (pH = 7.4): 0.8346639
• Log P: 0.83466536
• 摩尔折射率: 112.9254 cm^3
• 极化性: 33.33064 Å^3
• 极化表面积: 105.58 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.27
• 极化表面积: 105.58 Å^2