N-(6-methylpyridin-3-yl)-1-(5-methylpyridine-3-carbonyl)piperazine-2-carboxamide

• ChemBase编号: 856507
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(C(=O)c2cc(cnc2)C)C(C(=O)Nc2cnc(cc2)C)CNCC1
• Canonical SMILES: Cc1ccc(cn1)NC(=O)C1CNCCN1C(=O)c1cncc(c1)C
• InChI: InChI=1S/C18H21N5O2/c1-12-7-14(9-20-8-12)18(25)23-6-5-19-11-16(23)17(24)22-15-4-3-13(2)21-10-15/h3-4,7-10,16,19H,5-6,11H2,1-2H3,(H,22,24)
• InChIKey: DWOYRRDNGKFTEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methylpyridin-3-yl)-1-(5-methylpyridine-3-carbonyl)piperazine-2-carboxamide
• IUPAC传统名: N-(6-methylpyridin-3-yl)-1-(5-methylpyridine-3-carbonyl)piperazine-2-carboxamide
• 别名: N-(6-methyl-3-pyridinyl)-1-[(5-methyl-3-pyridinyl)carbonyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.213032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6303414
• LogD (pH = 7.4): -0.09902762
• Log P: 0.06899808
• 摩尔折射率: 95.1113 cm^3
• 极化性: 35.706135 Å^3
• 极化表面积: 87.22 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: 2
• Log P: -0.14
• LOG S: -2.87
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3