{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)amine

• ChemBase编号: 625441
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(n2c(nc1c1ccccc1)nccc2)CN(Cc1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1CN(Cc1c(nc2n1cccn2)c1ccccc1)C
• InChI: InChI=1S/C20H23N7O/c1-25(14-18-24-22-15-26(18)11-12-28-2)13-17-19(16-7-4-3-5-8-16)23-20-21-9-6-10-27(17)20/h3-10,15H,11-14H2,1-2H3
• InChIKey: BDQRSUGUHTYBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)amine
• IUPAC传统名: {[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}(methyl)({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)amine
• 别名: 1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]-N-methyl-N-[(2-phenylimidazo[1,2-a]pyrimidin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3200329
• LogD (pH = 7.4): 0.55910724
• Log P: 0.5971869
• 摩尔折射率: 111.0248 cm^3
• 极化性: 42.07067 Å^3
• 极化表面积: 73.37 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: 6
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.21
• 极化表面积: 73.37 Å^2
• 可自由旋转的化学键: 8