1-(5-methylpyrazine-2-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 607785
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: N1(C(=O)c2ncc(nc2)C)C(C(=O)NCc2ccncc2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cnc(cn1)C)NCc1ccncc1
• InChI: InChI=1S/C17H20N6O2/c1-12-8-21-14(10-20-12)17(25)23-7-6-19-11-15(23)16(24)22-9-13-2-4-18-5-3-13/h2-5,8,10,15,19H,6-7,9,11H2,1H3,(H,22,24)
• InChIKey: QWFVZCGOHNFNSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methylpyrazine-2-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-(5-methylpyrazine-2-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• 别名: 1-[(5-methyl-2-pyrazinyl)carbonyl]-N-(4-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.44826
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2508101
• LogD (pH = 7.4): -1.7372899
• Log P: -1.5693407
• 摩尔折射率: 90.5954 cm^3
• 极化性: 34.92415 Å^3
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.95
• LOG S: -0.03
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 4