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

• ChemBase编号: 751104
• 分子式: C14H19N5OS2
• 平均质量: 337.46356
• 单一同位素质量: 337.10310225
• SMILES: n1c(scc1CCNC(=O)c1cnc(nc1)NCC)CSC
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)c1cnc(nc1)NCC
• InChI: InChI=1S/C14H19N5OS2/c1-3-15-14-17-6-10(7-18-14)13(20)16-5-4-11-8-22-12(19-11)9-21-2/h6-8H,3-5,9H2,1-2H3,(H,16,20)(H,15,17,18)
• InChIKey: SIFCYQKFNXMJAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.714619
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0706245
• LogD (pH = 7.4): 1.0708113
• Log P: 1.0708138
• 摩尔折射率: 92.5049 cm^3
• 极化性: 34.044277 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.46
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 8