4-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}pyrimidine-5-carboxylic acid

• ChemBase编号: 570514
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(c(ncnc1)N(CCc1cc(c(cc1)OC)OC)C)C(=O)O
• Canonical SMILES: COc1cc(CCN(c2ncncc2C(=O)O)C)ccc1OC
• InChI: InChI=1S/C16H19N3O4/c1-19(15-12(16(20)21)9-17-10-18-15)7-6-11-4-5-13(22-2)14(8-11)23-3/h4-5,8-10H,6-7H2,1-3H3,(H,20,21)
• InChIKey: UOAJPMIMSGHXMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}pyrimidine-5-carboxylic acid
• 别名: 4-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4803581
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7040839
• LogD (pH = 7.4): -0.80420053
• Log P: 1.0034134
• 摩尔折射率: 87.0146 cm^3
• 极化性: 32.13006 Å^3
• 极化表面积: 84.78 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: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.95
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 7