2-{4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 495933
• 分子式: C20H17N7O
• 平均质量: 371.39528
• 单一同位素质量: 371.1494582
• SMILES: C(=O)(N1CCN(c2c(C#N)cccn2)CC1)c1cnc(nc1)c1ccncc1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C20H17N7O/c21-12-16-2-1-5-23-19(16)26-8-10-27(11-9-26)20(28)17-13-24-18(25-14-17)15-3-6-22-7-4-15/h1-7,13-14H,8-11H2
• InChIKey: UQCHTBQQCCMLGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[(2-pyridin-4-ylpyrimidin-5-yl)carbonyl]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): 1.4801372
• LogD (pH = 7.4): 1.482933
• Log P: 1.4829688
• 摩尔折射率: 115.2751 cm^3
• 极化性: 39.06861 Å^3
• 极化表面积: 98.9 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: 6
• 质子供体: 0
• Log P: -0.47
• LOG S: -3.08
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 3