benzyl[(2,4-dimethoxypyrimidin-5-yl)methyl](1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 316522
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1c(c(CN(Cc2nccs2)Cc2ccccc2)cnc1OC)OC
• Canonical SMILES: COc1ncc(c(n1)OC)CN(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C18H20N4O2S/c1-23-17-15(10-20-18(21-17)24-2)12-22(13-16-19-8-9-25-16)11-14-6-4-3-5-7-14/h3-10H,11-13H2,1-2H3
• InChIKey: RENUZODWOVFJQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9125273
• LogD (pH = 7.4): 3.1264
• Log P: 3.1299386
• 摩尔折射率: 98.2115 cm^3
• 极化性: 37.602036 Å^3
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.51
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 8