4-amino-2-{4-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile

• ChemBase编号: 700184
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: c1(nc2c(n1CC)cccc2)CN1CCN(c2nc(c(C#N)cn2)N)CC1
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCN(CC1)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C19H22N8/c1-2-27-16-6-4-3-5-15(16)23-17(27)13-25-7-9-26(10-8-25)19-22-12-14(11-20)18(21)24-19/h3-6,12H,2,7-10,13H2,1H3,(H2,21,22,24)
• InChIKey: LQPGQDAPWUMGHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-{4-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-{4-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile
• 别名: 4-amino-2-{4-[(1-ethyl-1H-benzimidazol-2-yl)methyl]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): 1.2491565
• LogD (pH = 7.4): 1.9468836
• Log P: 1.9696945
• 摩尔折射率: 106.3779 cm^3
• 极化性: 40.165424 Å^3
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.03
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 4