5-(2,6-dimethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-triazin-3-amine

• ChemBase编号: 628663
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(c2c(OC)cccc2OC)nc(nnc1)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNc1nncc(n1)c1c(OC)cccc1OC
• InChI: InChI=1S/C18H25N5O2/c1-4-23-10-6-7-13(23)11-19-18-21-14(12-20-22-18)17-15(24-2)8-5-9-16(17)25-3/h5,8-9,12-13H,4,6-7,10-11H2,1-3H3,(H,19,21,22)
• InChIKey: LGWUOLWFWGQMGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2,6-dimethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-triazin-3-amine
• 别名: 5-(2,6-dimethoxyphenyl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-1,2,4-triazin-3-amine

理论计算性质

Provided by Chembridge

• Log P: 2.34
• LOG S: -2.72
• 极化表面积: 72.4 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 100.3949 cm^3
• 极化性: 38.481533 Å^3
• 极化表面积: 72.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.340562
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3631347
• LogD (pH = 7.4): 0.27698106
• Log P: 1.7802799