1-(2-{[(2,4-dimethoxyphenyl)methyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 328106
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(c(nc(nc1)NCc1c(cc(cc1)OC)OC)C)C(=O)C
• Canonical SMILES: COc1cc(OC)ccc1CNc1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C16H19N3O3/c1-10-14(11(2)20)9-18-16(19-10)17-8-12-5-6-13(21-3)7-15(12)22-4/h5-7,9H,8H2,1-4H3,(H,17,18,19)
• InChIKey: SIVJQUZEGFJRNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(2,4-dimethoxyphenyl)methyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[(2,4-dimethoxyphenyl)methyl]amino}-4-methylpyrimidin-5-yl)ethanone
• 别名: 1-{2-[(2,4-dimethoxybenzyl)amino]-4-methylpyrimidin-5-yl}ethanone

理论计算性质

JChem

• Acid pKa: 14.024564
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2975732
• LogD (pH = 7.4): 1.2994242
• Log P: 1.2994479
• 摩尔折射率: 85.3954 cm^3
• 极化性: 31.662014 Å^3
• 极化表面积: 73.34 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: 1
• Log P: 1.61
• LOG S: -3.3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6