1-[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 658774
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(N2CC(CC2)N(C)C)nc(c2c(cc(cc2)OC)OC)cnn1
• Canonical SMILES: COc1cc(OC)ccc1c1cnnc(n1)N1CCC(C1)N(C)C
• InChI: InChI=1S/C17H23N5O2/c1-21(2)12-7-8-22(11-12)17-19-15(10-18-20-17)14-6-5-13(23-3)9-16(14)24-4/h5-6,9-10,12H,7-8,11H2,1-4H3
• InChIKey: HLUZPQDQUWXZGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.5928464
• LogD (pH = 7.4): 0.053715046
• Log P: 1.5413749
• 摩尔折射率: 95.2365 cm^3
• 极化性: 36.631905 Å^3
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.62
• LOG S: -1.56
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 2