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

• ChemBase编号: 679784
• 分子式: C13H18N4S
• 平均质量: 262.37382
• 单一同位素质量: 262.1252176
• SMILES: n1c(c(sc1C)CNc1ncc(cn1)CC)CC
• Canonical SMILES: CCc1cnc(nc1)NCc1sc(nc1CC)C
• InChI: InChI=1S/C13H18N4S/c1-4-10-6-14-13(15-7-10)16-8-12-11(5-2)17-9(3)18-12/h6-7H,4-5,8H2,1-3H3,(H,14,15,16)
• InChIKey: XIKYGXJUFKWUMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.713152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6267707
• LogD (pH = 7.4): 2.6299255
• Log P: 2.6299658
• 摩尔折射率: 75.7685 cm^3
• 极化性: 27.858942 Å^3
• 极化表面积: 50.7 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: 1
• Log P: 2.86
• LOG S: -3.56
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5