2-[4-(6-methyl-2-propylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 526740
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(nc(nc(c1)C)CCC)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCN(CC1)c1ncccc1C#N
• InChI: InChI=1S/C18H22N6/c1-3-5-16-21-14(2)12-17(22-16)23-8-10-24(11-9-23)18-15(13-19)6-4-7-20-18/h4,6-7,12H,3,5,8-11H2,1-2H3
• InChIKey: LNQHERASXIOLTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-methyl-2-propylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(6-methyl-2-propylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 2-[4-(6-methyl-2-propylpyrimidin-4-yl)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): 2.4394653
• LogD (pH = 7.4): 3.629372
• Log P: 3.7232661
• 摩尔折射率: 96.335 cm^3
• 极化性: 35.191162 Å^3
• 极化表面积: 68.94 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: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.1
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 4