[(2-ethylpyrimidin-4-yl)methyl](methyl){[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}amine

• ChemBase编号: 586989
• 分子式: C15H22N4S
• 平均质量: 290.42698
• 单一同位素质量: 290.15651772
• SMILES: n1c(scc1CN(Cc1nc(ncc1)CC)C)C(C)C
• Canonical SMILES: CCc1nccc(n1)CN(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C15H22N4S/c1-5-14-16-7-6-12(17-14)8-19(4)9-13-10-20-15(18-13)11(2)3/h6-7,10-11H,5,8-9H2,1-4H3
• InChIKey: CHNRPDIXMPTPOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-4-yl)methyl](methyl){[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}amine
• IUPAC传统名: [(2-ethylpyrimidin-4-yl)methyl][(2-isopropyl-1,3-thiazol-4-yl)methyl]methylamine
• 别名: 1-(2-ethylpyrimidin-4-yl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9920752
• LogD (pH = 7.4): 3.1550171
• Log P: 3.1575456
• 摩尔折射率: 82.935 cm^3
• 极化性: 32.000137 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -1.91
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6