2-{4-[(2-propylpyrimidin-5-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 622723
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(N2CCN(Cc3cnc(nc3)CCC)CC2)c(C#N)cccn1
• Canonical SMILES: CCCc1ncc(cn1)CN1CCN(CC1)c1ncccc1C#N
• InChI: InChI=1S/C18H22N6/c1-2-4-17-21-12-15(13-22-17)14-23-7-9-24(10-8-23)18-16(11-19)5-3-6-20-18/h3,5-6,12-13H,2,4,7-10,14H2,1H3
• InChIKey: YILXCBKBFXDXME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-propylpyrimidin-5-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[(2-propylpyrimidin-5-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[(2-propylpyrimidin-5-yl)methyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7579852
• LogD (pH = 7.4): 2.5921717
• Log P: 2.6257398
• 摩尔折射率: 95.5441 cm^3
• 极化性: 35.656654 Å^3
• 极化表面积: 68.94 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: 0
• Log P: 1.1
• LOG S: -1.75
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 5