4-[3-cyclopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-2,6-dimethoxypyrimidine

• ChemBase编号: 672536
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(nc(nn1c1cc(ncc1)C)C1CC1)c1nc(nc(c1)OC)OC
• Canonical SMILES: COc1nc(OC)nc(c1)c1nc(nn1c1ccnc(c1)C)C1CC1
• InChI: InChI=1S/C17H18N6O2/c1-10-8-12(6-7-18-10)23-16(21-15(22-23)11-4-5-11)13-9-14(24-2)20-17(19-13)25-3/h6-9,11H,4-5H2,1-3H3
• InChIKey: RAQHNJHNDLIZED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-cyclopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-2,6-dimethoxypyrimidine
• IUPAC传统名: 4-[5-cyclopropyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]-2,6-dimethoxypyrimidine
• 别名: 4-[3-cyclopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-2,6-dimethoxypyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3675473
• LogD (pH = 7.4): 2.2310083
• Log P: 2.844984
• 摩尔折射率: 102.6318 cm^3
• 极化性: 35.653156 Å^3
• 极化表面积: 87.84 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: 3.3
• LOG S: -4.49
• 极化表面积: 87.84 Å^2
• 可自由旋转的化学键: 5