5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}pyrazin-2-ol

• ChemBase编号: 604919
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: C(=O)(c1ncc(nc1)O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C16H19N5O2/c1-12-3-2-4-17-14(12)11-20-5-7-21(8-6-20)16(23)13-9-19-15(22)10-18-13/h2-4,9-10H,5-8,11H2,1H3,(H,19,22)
• InChIKey: PFYQHQLSPXMWCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.694191
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.10603348
• LogD (pH = 7.4): 0.45238084
• Log P: 0.46144947
• 摩尔折射率: 85.5632 cm^3
• 极化性: 32.47363 Å^3
• 极化表面积: 82.45 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: 1
• Log P: -1.06
• LOG S: -0.59
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3