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

• ChemBase编号: 784519
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(c(nc2c(c1)cccn2)C)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cc2cccnc2nc1C
• InChI: InChI=1S/C21H24N6O/c1-15-18(13-16-5-3-7-22-19(16)25-15)21(28)24-14-17-6-4-8-23-20(17)27-11-9-26(2)10-12-27/h3-8,13H,9-12,14H2,1-2H3,(H,24,28)
• InChIKey: TWCFZQLEHPDOAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.136508
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.49511877
• LogD (pH = 7.4): 1.191188
• Log P: 1.5003408
• 摩尔折射率: 111.2097 cm^3
• 极化性: 41.653194 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: 1.24
• LOG S: -3.0
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4