5-{1-[(4,6-dimethylpyrimidin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}-2-(2-methoxyphenyl)pyrimidine

• ChemBase编号: 488100
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(nnn(c1)Cc1nc(cc(n1)C)C)c1cnc(c2c(OC)cccc2)nc1
• Canonical SMILES: COc1ccccc1c1ncc(cn1)c1nnn(c1)Cc1nc(C)cc(n1)C
• InChI: InChI=1S/C20H19N7O/c1-13-8-14(2)24-19(23-13)12-27-11-17(25-26-27)15-9-21-20(22-10-15)16-6-4-5-7-18(16)28-3/h4-11H,12H2,1-3H3
• InChIKey: LXPXSZLKKQCFRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4,6-dimethylpyrimidin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}-2-(2-methoxyphenyl)pyrimidine
• IUPAC传统名: 5-{1-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,2,3-triazol-4-yl}-2-(2-methoxyphenyl)pyrimidine
• 别名: 2-({4-[2-(2-methoxyphenyl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}methyl)-4,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.7555542
• LogD (pH = 7.4): 2.7575371
• Log P: 2.7575624
• 摩尔折射率: 126.5918 cm^3
• 极化性: 41.32702 Å^3
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.62
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 5