2-methyl-5-[4-(pyridin-3-yl)piperazine-1-carbonyl]pyrazine

• ChemBase编号: 510346
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: C(=O)(c1ncc(nc1)C)N1CCN(CC1)c1cnccc1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C15H17N5O/c1-12-9-18-14(11-17-12)15(21)20-7-5-19(6-8-20)13-3-2-4-16-10-13/h2-4,9-11H,5-8H2,1H3
• InChIKey: WFFDIQLUOLDOSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(pyridin-3-yl)piperazine-1-carbonyl]pyrazine
• IUPAC传统名: 2-methyl-5-[4-(pyridin-3-yl)piperazine-1-carbonyl]pyrazine
• 别名: 2-methyl-5-{[4-(3-pyridinyl)-1-piperazinyl]carbonyl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.41409546
• LogD (pH = 7.4): -0.13203594
• Log P: -0.12631875
• 摩尔折射率: 79.2272 cm^3
• 极化性: 29.628313 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.12
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2