5-[1-(2,3-dihydro-1H-inden-2-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-4-methylpyrimidin-2-amine

• ChemBase编号: 543667
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(n(nc(n1)CCOC)C1Cc2c(C1)cccc2)c1c(nc(nc1)N)C
• Canonical SMILES: COCCc1nn(c(n1)c1cnc(nc1C)N)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H22N6O/c1-12-16(11-21-19(20)22-12)18-23-17(7-8-26-2)24-25(18)15-9-13-5-3-4-6-14(13)10-15/h3-6,11,15H,7-10H2,1-2H3,(H2,20,21,22)
• InChIKey: MVTIMSDOOPVCQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dihydro-1H-inden-2-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-4-methylpyrimidin-2-amine
• IUPAC传统名: 5-[2-(2,3-dihydro-1H-inden-2-yl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4-methylpyrimidin-2-amine
• 别名: 5-[1-(2,3-dihydro-1H-inden-2-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-4-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.27616
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3596404
• LogD (pH = 7.4): 2.36384
• Log P: 2.363894
• 摩尔折射率: 123.2639 cm^3
• 极化性: 37.929436 Å^3
• 极化表面积: 91.74 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: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.08
• 极化表面积: 91.74 Å^2
• 可自由旋转的化学键: 5