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

• ChemBase编号: 699221
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)c1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C20H25N7/c1-15-24-18(16-4-7-22-8-5-16)13-19(25-15)26-9-11-27(12-10-26)20-17(14-21)3-2-6-23-20/h2-3,6,13,16,22H,4-5,7-12H2,1H3
• InChIKey: ATCGBIFHTUSSMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7677045
• LogD (pH = 7.4): 0.17278543
• Log P: 2.6702867
• 摩尔折射率: 107.5387 cm^3
• 极化性: 39.672394 Å^3
• 极化表面积: 80.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.23
• 极化表面积: 80.97 Å^2
• 可自由旋转的化学键: 3