{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 859585
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(n(cnn1)CCOC)CN(Cc1cnc(nc1)c1cc(ccc1)C)C
• Canonical SMILES: COCCn1cnnc1CN(Cc1cnc(nc1)c1cccc(c1)C)C
• InChI: InChI=1S/C19H24N6O/c1-15-5-4-6-17(9-15)19-20-10-16(11-21-19)12-24(2)13-18-23-22-14-25(18)7-8-26-3/h4-6,9-11,14H,7-8,12-13H2,1-3H3
• InChIKey: IFHXMYCHEDXOAH-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-(3-methylphenyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: {[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}(methyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine
• 别名: 1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]-N-methyl-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2907679
• LogD (pH = 7.4): 1.5661964
• Log P: 1.5711282
• 摩尔折射率: 114.7681 cm^3
• 极化性: 39.288975 Å^3
• 极化表面积: 68.96 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: 0.3
• LOG S: -2.33
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 8