N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}quinoxaline-5-carboxamide

• ChemBase编号: 443890
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(C(=O)NCc2c(N3CCN(CCC3)C)nccc2)c2nccnc2ccc1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNC(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C21H24N6O/c1-26-11-4-12-27(14-13-26)20-16(5-3-8-24-20)15-25-21(28)17-6-2-7-18-19(17)23-10-9-22-18/h2-3,5-10H,4,11-15H2,1H3,(H,25,28)
• InChIKey: PZUMRWPOHYWPFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}quinoxaline-5-carboxamide
• IUPAC传统名: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}quinoxaline-5-carboxamide
• 别名: N-{[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl}-5-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.492208
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4280587
• LogD (pH = 7.4): 0.42411497
• Log P: 1.4897761
• 摩尔折射率: 109.5388 cm^3
• 极化性: 42.41939 Å^3
• 极化表面积: 74.25 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: 1.65
• LOG S: -3.71
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4