3-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea

• ChemBase编号: 348817
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(c(nc(cc1C)C)OC)CNC(=O)Nc1ccc(Cc2nnc([nH]2)C)cc1
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)Nc1ccc(cc1)Cc1nnc([nH]1)C)C
• InChI: InChI=1S/C20H24N6O2/c1-12-9-13(2)22-19(28-4)17(12)11-21-20(27)24-16-7-5-15(6-8-16)10-18-23-14(3)25-26-18/h5-9H,10-11H2,1-4H3,(H2,21,24,27)(H,23,25,26)
• InChIKey: VOVHNDRIDXJNAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea
• IUPAC传统名: 3-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea
• 别名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-N'-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 11.2417345
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6616012
• LogD (pH = 7.4): 1.6905717
• Log P: 1.6910129
• 摩尔折射率: 110.1338 cm^3
• 极化性: 40.152805 Å^3
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.99
• LOG S: -3.67
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 6