1-methyl-2-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}-1H-indole

• ChemBase编号: 615122
• 分子式: C20H24N4
• 平均质量: 320.43136
• 单一同位素质量: 320.20009679
• SMILES: n1(c(cc2c1cccc2)c1ncc(CN2CCN(CC2)C)cc1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C20H24N4/c1-22-9-11-24(12-10-22)15-16-7-8-18(21-14-16)20-13-17-5-3-4-6-19(17)23(20)2/h3-8,13-14H,9-12,15H2,1-2H3
• InChIKey: DXYMMRYZNMLHHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}-1H-indole
• IUPAC传统名: 1-methyl-2-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}indole
• 别名: 1-methyl-2-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1548862
• LogD (pH = 7.4): 1.9295292
• Log P: 2.8196046
• 摩尔折射率: 99.1188 cm^3
• 极化性: 40.89052 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.08
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3