2-(4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenoxy)pyrimidine

• ChemBase编号: 473341
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1nn(cc1c1ccc(Oc2ncccn2)cc1)CCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCn1nnc(c1)c1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C19H22N6O/c1-24-12-2-4-16(24)9-13-25-14-18(22-23-25)15-5-7-17(8-6-15)26-19-20-10-3-11-21-19/h3,5-8,10-11,14,16H,2,4,9,12-13H2,1H3
• InChIKey: NNAOYQDFQUOEMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.583861
• LogD (pH = 7.4): 0.4873294
• Log P: 2.8530374
• 摩尔折射率: 111.0294 cm^3
• 极化性: 39.36862 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.34
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6