7-methyl-3-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}-1H-indole

• ChemBase编号: 742002
• 分子式: C20H24N4
• 平均质量: 320.43136
• 单一同位素质量: 320.20009679
• SMILES: c1(c[nH]c2c1cccc2C)c1ncc(CN2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1c[nH]c2c1cccc2C
• InChI: InChI=1S/C20H24N4/c1-15-4-3-5-17-18(13-22-20(15)17)19-7-6-16(12-21-19)14-24-10-8-23(2)9-11-24/h3-7,12-13,22H,8-11,14H2,1-2H3
• InChIKey: VTBISQVDXRBHQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}-1H-indole
• IUPAC传统名: 7-methyl-3-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}-1H-indole
• 别名: 7-methyl-3-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}-1H-indole

理论计算性质

JChem

• Acid pKa: 15.204294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52847236
• LogD (pH = 7.4): 2.3031585
• Log P: 3.1893487
• 摩尔折射率: 99.3858 cm^3
• 极化性: 40.9019 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 3.68
• LOG S: -3.67
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3