2-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(4-methylpiperazine-1-carbonyl)pyrazine

• ChemBase编号: 625650
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(nc(N2CCC(c3n(ccn3)C)CC2)cnc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cncc(n1)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C19H27N7O/c1-23-9-11-26(12-10-23)19(27)16-13-20-14-17(22-16)25-6-3-15(4-7-25)18-21-5-8-24(18)2/h5,8,13-15H,3-4,6-7,9-12H2,1-2H3
• InChIKey: AGWLIWVEFGTEBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(4-methylpiperazine-1-carbonyl)pyrazine
• IUPAC传统名: 2-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-6-(4-methylpiperazine-1-carbonyl)pyrazine
• 别名: 2-[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-6-[(4-methyl-1-piperazinyl)carbonyl]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8573873
• LogD (pH = 7.4): 0.05564458
• Log P: 0.26933762
• 摩尔折射率: 105.1246 cm^3
• 极化性: 39.11189 Å^3
• 极化表面积: 70.39 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: -0.42
• LOG S: -2.85
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3