2-ethyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}pyrimidine

• ChemBase编号: 620609
• 分子式: C14H18N4S
• 平均质量: 274.38452
• 单一同位素质量: 274.1252176
• SMILES: N1(C(c2nccs2)CCC1)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCCC1c1nccs1
• InChI: InChI=1S/C14H18N4S/c1-2-13-15-6-5-11(17-13)10-18-8-3-4-12(18)14-16-7-9-19-14/h5-7,9,12H,2-4,8,10H2,1H3
• InChIKey: WXGQBVYNMCKCKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-ethyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}pyrimidine
• 别名: 2-ethyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7818472
• LogD (pH = 7.4): 2.3077164
• Log P: 2.3209715
• 摩尔折射率: 76.4284 cm^3
• 极化性: 29.517235 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -1.05
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4