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

• ChemBase编号: 647060
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1c(csc1C)CN(Cc1cnc(c2c(OC)cccc2)nc1)C
• Canonical SMILES: COc1ccccc1c1ncc(cn1)CN(Cc1csc(n1)C)C
• InChI: InChI=1S/C18H20N4OS/c1-13-21-15(12-24-13)11-22(2)10-14-8-19-18(20-9-14)16-6-4-5-7-17(16)23-3/h4-9,12H,10-11H2,1-3H3
• InChIKey: CMPZJJSSTBTTAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• IUPAC传统名: {[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• 别名: 1-[2-(2-methoxyphenyl)pyrimidin-5-yl]-N-methyl-N-[(2-methyl-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): 2.2317803
• LogD (pH = 7.4): 2.796056
• Log P: 2.8110893
• 摩尔折射率: 106.8788 cm^3
• 极化性: 37.507366 Å^3
• 极化表面积: 51.14 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: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.86
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 6