[(5-fluoro-3-methyl-1H-indol-2-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 841662
• 分子式: C18H21FN4
• 平均质量: 312.3845432
• 单一同位素质量: 312.17502491
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN(C(Cc1nccnc1)C)C
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C18H21FN4/c1-12(8-15-10-20-6-7-21-15)23(3)11-18-13(2)16-9-14(19)4-5-17(16)22-18/h4-7,9-10,12,22H,8,11H2,1-3H3
• InChIKey: INPKMTPOUNSQOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-fluoro-3-methyl-1H-indol-2-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: [(5-fluoro-3-methyl-1H-indol-2-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N-methyl-1-pyrazin-2-ylpropan-2-amine

理论计算性质

JChem

• Acid pKa: 16.81086
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.55857587
• LogD (pH = 7.4): 1.0596839
• Log P: 2.6137168
• 摩尔折射率: 89.7171 cm^3
• 极化性: 35.40559 Å^3
• 极化表面积: 44.81 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: 2.45
• LOG S: -2.56
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5