2-(3-methylphenyl)-5-{1-[1-(3-methylpyridin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyrimidine

• ChemBase编号: 383653
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: n1(nnc(c1)c1cnc(nc1)c1cc(ccc1)C)C(c1ncccc1C)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)c1nnn(c1)C(c1ncccc1C)C
• InChI: InChI=1S/C21H20N6/c1-14-6-4-8-17(10-14)21-23-11-18(12-24-21)19-13-27(26-25-19)16(3)20-15(2)7-5-9-22-20/h4-13,16H,1-3H3
• InChIKey: AQQGSGMDBASXEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylphenyl)-5-{1-[1-(3-methylpyridin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyrimidine
• IUPAC传统名: 2-(3-methylphenyl)-5-{1-[1-(3-methylpyridin-2-yl)ethyl]-1,2,3-triazol-4-yl}pyrimidine
• 别名: 2-(3-methylphenyl)-5-{1-[1-(3-methylpyridin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.356328
• LogD (pH = 7.4): 4.4553595
• Log P: 4.4567914
• 摩尔折射率: 126.6678 cm^3
• 极化性: 41.578487 Å^3
• 极化表面积: 69.38 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: 3.02
• LOG S: -3.08
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 4