4-amino-2-{4-[2-(benzyloxy)ethyl]piperazin-1-yl}pyrimidine-5-carbonitrile

• ChemBase编号: 475690
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(N2CCN(CC2)CCOCc2ccccc2)ncc(c1N)C#N
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCN(CC1)CCOCc1ccccc1
• InChI: InChI=1S/C18H22N6O/c19-12-16-13-21-18(22-17(16)20)24-8-6-23(7-9-24)10-11-25-14-15-4-2-1-3-5-15/h1-5,13H,6-11,14H2,(H2,20,21,22)
• InChIKey: WFMMJYCRRYQYAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-{4-[2-(benzyloxy)ethyl]piperazin-1-yl}pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-{4-[2-(benzyloxy)ethyl]piperazin-1-yl}pyrimidine-5-carbonitrile
• 别名: 4-amino-2-{4-[2-(benzyloxy)ethyl]piperazin-1-yl}pyrimidine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.592726
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.4470754
• LogD (pH = 7.4): 1.8293537
• Log P: 1.9828103
• 摩尔折射率: 99.5386 cm^3
• 极化性: 36.62177 Å^3
• 极化表面积: 91.3 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: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.98
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 6