{[2-(methoxymethyl)pyrimidin-5-yl]methyl}(methyl)[(2-phenyl-1,3-thiazol-4-yl)methyl]amine

• ChemBase编号: 832040
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1c(scc1CN(Cc1cnc(nc1)COC)C)c1ccccc1
• Canonical SMILES: COCc1ncc(cn1)CN(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H20N4OS/c1-22(10-14-8-19-17(12-23-2)20-9-14)11-16-13-24-18(21-16)15-6-4-3-5-7-15/h3-9,13H,10-12H2,1-2H3
• InChIKey: MNCUXKPUERJXAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}(methyl)[(2-phenyl-1,3-thiazol-4-yl)methyl]amine
• IUPAC传统名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}(methyl)[(2-phenyl-1,3-thiazol-4-yl)methyl]amine
• 别名: 1-[2-(methoxymethyl)-5-pyrimidinyl]-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0357783
• LogD (pH = 7.4): 2.753552
• Log P: 2.7776036
• 摩尔折射率: 106.7432 cm^3
• 极化性: 37.59949 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.76
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 7