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

• ChemBase编号: 627670
• 分子式: C20H19N7
• 平均质量: 357.41176
• 单一同位素质量: 357.17019364
• SMILES: n1c(N2CCN(c3c(C#N)cccn3)CC2)cc(nc1c1cnccc1)C
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)c1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C20H19N7/c1-15-12-18(25-19(24-15)17-5-2-6-22-14-17)26-8-10-27(11-9-26)20-16(13-21)4-3-7-23-20/h2-7,12,14H,8-11H2,1H3
• InChIKey: YADXXUTVNVHVNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.8091373
• LogD (pH = 7.4): 3.2536514
• Log P: 3.2636297
• 摩尔折射率: 115.7369 cm^3
• 极化性: 39.12404 Å^3
• 极化表面积: 81.83 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: 0
• Log P: 1.84
• LOG S: -3.64
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 3