6-methyl-2-[({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amino]pyridine-3-carbonitrile

• ChemBase编号: 570779
• 分子式: C22H23N7
• 平均质量: 385.46492
• 单一同位素质量: 385.20149377
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNc2c(C#N)ccc(n2)C)cccn1
• Canonical SMILES: N#Cc1ccc(nc1NCc1cccnc1N1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C22H23N7/c1-17-7-8-18(15-23)21(27-17)26-16-19-5-4-10-25-22(19)29-13-11-28(12-14-29)20-6-2-3-9-24-20/h2-10H,11-14,16H2,1H3,(H,26,27)
• InChIKey: UALFEJOHODGPKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amino]pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-[({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amino]pyridine-3-carbonitrile
• 别名: 6-methyl-2-({[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}amino)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 17.059416
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5808799
• LogD (pH = 7.4): 3.0695467
• Log P: 3.1346023
• 摩尔折射率: 116.6245 cm^3
• 极化性: 42.313698 Å^3
• 极化表面积: 80.97 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.38
• 极化表面积: 80.97 Å^2
• 可自由旋转的化学键: 5