2,5-dimethyl-3-{4-[4-(pyridin-3-yl)pyrimidin-2-yl]piperazin-1-yl}pyrazine

• ChemBase编号: 415044
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c1(nc(c2cnccc2)ccn1)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)c1nccc(n1)c1cccnc1)C
• InChI: InChI=1S/C19H21N7/c1-14-12-22-15(2)18(23-14)25-8-10-26(11-9-25)19-21-7-5-17(24-19)16-4-3-6-20-13-16/h3-7,12-13H,8-11H2,1-2H3
• InChIKey: IYUVSWMFSRLTBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{4-[4-(pyridin-3-yl)pyrimidin-2-yl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2,5-dimethyl-3-{4-[4-(pyridin-3-yl)pyrimidin-2-yl]piperazin-1-yl}pyrazine
• 别名: 2-[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]-4-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7866219
• LogD (pH = 7.4): 1.811732
• Log P: 1.8120614
• 摩尔折射率: 101.4355 cm^3
• 极化性: 38.84394 Å^3
• 极化表面积: 70.93 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: 2.31
• LOG S: -4.44
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 3