2-{[4-(4-methoxy-2,5-dimethylphenyl)-1H-1,2,3-triazol-1-yl]methyl}-4,6-dimethylpyrimidine

• ChemBase编号: 761547
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(nnn(c1)Cc1nc(cc(n1)C)C)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1nnn(c1)Cc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H21N5O/c1-11-7-17(24-5)12(2)6-15(11)16-9-23(22-21-16)10-18-19-13(3)8-14(4)20-18/h6-9H,10H2,1-5H3
• InChIKey: YPIJNPFTFUCADJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.325352
• LogD (pH = 7.4): 3.3273416
• Log P: 3.327367
• 摩尔折射率: 104.5988 cm^3
• 极化性: 36.352993 Å^3
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.04
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 4