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

• ChemBase编号: 841302
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(c2c([nH]c1)c(ccc2)C)CN1CCN(c2ncc(cn2)CCC)CC1
• Canonical SMILES: CCCc1cnc(nc1)N1CCN(CC1)Cc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C21H27N5/c1-3-5-17-12-23-21(24-13-17)26-10-8-25(9-11-26)15-18-14-22-20-16(2)6-4-7-19(18)20/h4,6-7,12-14,22H,3,5,8-11,15H2,1-2H3
• InChIKey: LRSNJCPTNFUOOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.326323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.050742
• LogD (pH = 7.4): 3.801169
• Log P: 4.4229
• 摩尔折射率: 108.1305 cm^3
• 极化性: 41.73715 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -3.86
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5