N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1,8-naphthyridine-2-carboxamide

• ChemBase编号: 415529
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1c2ncccc2ccc1C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1ccc2c(n1)nccc2
• InChI: InChI=1S/C20H22N6O/c1-25-10-12-26(13-11-25)19-16(5-3-9-22-19)14-23-20(27)17-7-6-15-4-2-8-21-18(15)24-17/h2-9H,10-14H2,1H3,(H,23,27)
• InChIKey: AMNRMFODDKZWON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1,8-naphthyridine-2-carboxamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1,8-naphthyridine-2-carboxamide
• 别名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1,8-naphthyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4522915
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.24063532
• LogD (pH = 7.4): 1.4456688
• Log P: 1.754821
• 摩尔折射率: 106.2462 cm^3
• 极化性: 39.89317 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: 0.72
• LOG S: -2.46
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4