5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-2-[3-(2-methylphenoxy)azetidin-1-yl]pyrimidine

• ChemBase编号: 525662
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(c2nc(N3CC(C3)Oc3c(C)cccc3)ncc2C)ncnn1C
• Canonical SMILES: Cc1ccccc1OC1CN(C1)c1ncc(c(n1)c1ncnn1C)C
• InChI: InChI=1S/C18H20N6O/c1-12-6-4-5-7-15(12)25-14-9-24(10-14)18-19-8-13(2)16(22-18)17-20-11-21-23(17)3/h4-8,11,14H,9-10H2,1-3H3
• InChIKey: DLTRGRNADVQFLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-2-[3-(2-methylphenoxy)azetidin-1-yl]pyrimidine
• IUPAC传统名: 5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)-2-[3-(2-methylphenoxy)azetidin-1-yl]pyrimidine
• 别名: 5-methyl-2-[3-(2-methylphenoxy)azetidin-1-yl]-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5474265
• LogD (pH = 7.4): 3.547658
• Log P: 3.5476608
• 摩尔折射率: 118.2398 cm^3
• 极化性: 36.244133 Å^3
• 极化表面积: 68.96 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: -4.13
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4