N-[(5-methylpyrazin-2-yl)methyl]-1-(quinoxalin-2-yl)piperidin-4-amine

• ChemBase编号: 389451
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n1c(N2CCC(NCc3ncc(nc3)C)CC2)cnc2c1cccc2
• Canonical SMILES: Cc1cnc(cn1)CNC1CCN(CC1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C19H22N6/c1-14-10-21-16(11-20-14)12-22-15-6-8-25(9-7-15)19-13-23-17-4-2-3-5-18(17)24-19/h2-5,10-11,13,15,22H,6-9,12H2,1H3
• InChIKey: IMZBSXQOLYUTBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-1-(quinoxalin-2-yl)piperidin-4-amine
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-1-(quinoxalin-2-yl)piperidin-4-amine
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-1-quinoxalin-2-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.469677
• LogD (pH = 7.4): 0.2570645
• Log P: 1.1473082
• 摩尔折射率: 96.717 cm^3
• 极化性: 38.62044 Å^3
• 极化表面积: 66.83 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: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.01
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4