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

• ChemBase编号: 721713
• 分子式: C15H15N7OS
• 平均质量: 341.3909
• 单一同位素质量: 341.10587914
• SMILES: c1(nc(cs1)CNC(=O)c1cnc(nc1)NCC)c1nccnc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C15H15N7OS/c1-2-17-15-20-5-10(6-21-15)13(23)19-7-11-9-24-14(22-11)12-8-16-3-4-18-12/h3-6,8-9H,2,7H2,1H3,(H,19,23)(H,17,20,21)
• InChIKey: ZQTAKGNANRUGIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.48986
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.072347224
• LogD (pH = 7.4): 0.07243598
• Log P: 0.07243743
• 摩尔折射率: 101.3004 cm^3
• 极化性: 33.96551 Å^3
• 极化表面积: 105.58 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: 2
• Log P: 0.83
• LOG S: -2.4
• 极化表面积: 105.58 Å^2
• 可自由旋转的化学键: 6