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

• ChemBase编号: 530893
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c1(nc(cs1)CCNC(=O)c1cnc(nc1)NCC)c1cnccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C17H18N6OS/c1-2-19-17-21-9-13(10-22-17)15(24)20-7-5-14-11-25-16(23-14)12-4-3-6-18-8-12/h3-4,6,8-11H,2,5,7H2,1H3,(H,20,24)(H,19,21,22)
• InChIKey: TZDPTFNZTVYSCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.714618
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1291223
• LogD (pH = 7.4): 1.1411165
• Log P: 1.1412723
• 摩尔折射率: 108.5287 cm^3
• 极化性: 36.650826 Å^3
• 极化表面积: 92.69 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: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.94
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 7