2-{5-[2-(dimethylamino)-4-methylpyrimidin-5-yl]-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 637547
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: n1c(n(nc1c1occc1)CCO)c1c(nc(nc1)N(C)C)C
• Canonical SMILES: OCCn1nc(nc1c1cnc(nc1C)N(C)C)c1ccco1
• InChI: InChI=1S/C15H18N6O2/c1-10-11(9-16-15(17-10)20(2)3)14-18-13(12-5-4-8-23-12)19-21(14)6-7-22/h4-5,8-9,22H,6-7H2,1-3H3
• InChIKey: NOALZVVCVCLEGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(dimethylamino)-4-methylpyrimidin-5-yl]-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[2-(dimethylamino)-4-methylpyrimidin-5-yl]-3-(furan-2-yl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[5-[2-(dimethylamino)-4-methylpyrimidin-5-yl]-3-(2-furyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.381673
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4980239
• LogD (pH = 7.4): 1.5000273
• Log P: 1.5000528
• 摩尔折射率: 118.9618 cm^3
• 极化性: 32.71984 Å^3
• 极化表面积: 93.1 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: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.23
• 极化表面积: 93.1 Å^2
• 可自由旋转的化学键: 5