methyl(pyrazin-2-ylmethyl){[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 838110
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN(Cc1nccnc1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN(Cc1cnccn1)C
• InChI: InChI=1S/C19H23N5O3/c1-24(12-15-10-20-5-6-21-15)11-14-9-22-23-18(14)13-7-16(25-2)19(27-4)17(8-13)26-3/h5-10H,11-12H2,1-4H3,(H,22,23)
• InChIKey: CWUFGOPWBHVWMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(pyrazin-2-ylmethyl){[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: methyl(pyrazin-2-ylmethyl){[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• 别名: N-methyl-1-(2-pyrazinyl)-N-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.443786
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.04046273
• LogD (pH = 7.4): 1.0764354
• Log P: 1.1494886
• 摩尔折射率: 102.2185 cm^3
• 极化性: 40.48392 Å^3
• 极化表面积: 85.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.23
• 极化表面积: 85.39 Å^2
• 可自由旋转的化学键: 5