5-ethyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 411704
• 分子式: C13H18N4S
• 平均质量: 262.37382
• 单一同位素质量: 262.1252176
• SMILES: c1(ncc(cn1)CC)N(CCc1c(ncs1)C)C
• Canonical SMILES: CCc1cnc(nc1)N(CCc1scnc1C)C
• InChI: InChI=1S/C13H18N4S/c1-4-11-7-14-13(15-8-11)17(3)6-5-12-10(2)16-9-18-12/h7-9H,4-6H2,1-3H3
• InChIKey: GRIXSEXOHCMNOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrimidin-2-amine
• 别名: 5-ethyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7273936
• LogD (pH = 7.4): 2.7302556
• Log P: 2.730292
• 摩尔折射率: 75.8011 cm^3
• 极化性: 27.86057 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.62
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5