1-[(2-aminopyrimidin-5-yl)methyl]-1-methyl-3-(3,4,5-trimethoxyphenyl)urea

• ChemBase编号: 318731
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: C(=O)(Nc1cc(c(c(c1)OC)OC)OC)N(Cc1cnc(nc1)N)C
• Canonical SMILES: COc1cc(NC(=O)N(Cc2cnc(nc2)N)C)cc(c1OC)OC
• InChI: InChI=1S/C16H21N5O4/c1-21(9-10-7-18-15(17)19-8-10)16(22)20-11-5-12(23-2)14(25-4)13(6-11)24-3/h5-8H,9H2,1-4H3,(H,20,22)(H2,17,18,19)
• InChIKey: GDQBFPUPWKSMRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-aminopyrimidin-5-yl)methyl]-1-methyl-3-(3,4,5-trimethoxyphenyl)urea
• IUPAC传统名: 1-[(2-aminopyrimidin-5-yl)methyl]-1-methyl-3-(3,4,5-trimethoxyphenyl)urea
• 别名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-N'-(3,4,5-trimethoxyphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.156177
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5001847
• LogD (pH = 7.4): 0.50254095
• Log P: 0.5025718
• 摩尔折射率: 94.704 cm^3
• 极化性: 34.75401 Å^3
• 极化表面积: 111.83 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: 6
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.3
• 极化表面积: 111.83 Å^2
• 可自由旋转的化学键: 6