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

• ChemBase编号: 842082
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1cnc(nc1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C19H24N6O/c1-14(2)25-13-22-23-18(25)12-24(3)11-15-9-20-19(21-10-15)16-5-7-17(26-4)8-6-16/h5-10,13-14H,11-12H2,1-4H3
• InChIKey: SMEHEMKUUBSEMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(4-isopropyl-1,2,4-triazol-3-yl)methyl]({[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl})methylamine
• 别名: 1-(4-isopropyl-4H-1,2,4-triazol-3-yl)-N-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4728969
• LogD (pH = 7.4): 1.7496183
• Log P: 1.7545817
• 摩尔折射率: 114.314 cm^3
• 极化性: 39.348236 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.98
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 7