N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]pyrazin-2-amine

• ChemBase编号: 768395
• 分子式: C21H20N4
• 平均质量: 328.4103
• 单一同位素质量: 328.16879666
• SMILES: c1([nH]c2c(c1C)cc(cc2CNc1nccnc1)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNc2cnccn2)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C21H20N4/c1-14-10-17(12-24-19-13-22-8-9-23-19)21-18(11-14)15(2)20(25-21)16-6-4-3-5-7-16/h3-11,13,25H,12H2,1-2H3,(H,23,24)
• InChIKey: LFDTYFVOIYDXDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]pyrazin-2-amine
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]pyrazin-2-amine
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]pyrazin-2-amine

理论计算性质

JChem

• Acid pKa: 16.032467
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.022303
• LogD (pH = 7.4): 4.0224395
• Log P: 4.022441
• 摩尔折射率: 103.0467 cm^3
• 极化性: 40.927063 Å^3
• 极化表面积: 53.6 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: 2
• 质子供体: 2
• Log P: 3.88
• LOG S: -4.91
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4