7-{4-[4-(2-methoxyethyl)phenoxymethyl]phenyl}-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

• ChemBase编号: 673167
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n12c(nc(cc1nnc2)c1ccc(COc2ccc(cc2)CCOC)cc1)N
• Canonical SMILES: COCCc1ccc(cc1)OCc1ccc(cc1)c1nc(N)n2c(c1)nnc2
• InChI: InChI=1S/C21H21N5O2/c1-27-11-10-15-4-8-18(9-5-15)28-13-16-2-6-17(7-3-16)19-12-20-25-23-14-26(20)21(22)24-19/h2-9,12,14H,10-11,13H2,1H3,(H2,22,24)
• InChIKey: HLQHVLDXOAKULU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{4-[4-(2-methoxyethyl)phenoxymethyl]phenyl}-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• IUPAC传统名: 7-{4-[4-(2-methoxyethyl)phenoxymethyl]phenyl}-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• 别名: 7-(4-{[4-(2-methoxyethyl)phenoxy]methyl}phenyl)[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.94
• 极化表面积: 87.56 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.0639753
• LogD (pH = 7.4): 2.217989
• Log P: 2.2203832
• 摩尔折射率: 110.6844 cm^3
• 极化性: 41.856304 Å^3
• 极化表面积: 87.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6